Mg149Cd
传统材料 TRAMP-ID: mp-1185581 · 空间群: P-6m2 (#187)
基础信息
化学式
Mg149Cd
MP-ID
mp-1185581
元素数
2
位点数
150
密度
1.8446
g/cm³
体积
3,361.35
ų
晶胞参数 a
15.8604
Å
晶胞参数 b
15.8604
Å
晶胞参数 c
15.4296
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-6m2
点群
-6m2
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.73 | 15.4296 | 1.1 | (0,0,0,1) |
| 6.43 | 13.7355 | 1.9 | (1,-1,0,0) |
| 8.62 | 10.2593 | 3.1 | (1,0,-1,1) |
| 12.55 | 7.0532 | 1.4 | (2,-1,-1,1) |
| 13.16 | 6.7264 | 1.3 | (1,0,-1,2) |
| 32.60 | 2.7471 | 24.0 | (5,-5,0,0) |
| 32.60 | 2.7471 | 12.0 | (5,0,-5,0) |
| 34.89 | 2.5716 | 39.7 | (0,0,0,6) |
| 37.10 | 2.4231 | 100.0 | (5,-5,0,3) |
| 37.10 | 2.4231 | 50.0 | (5,0,-5,3) |
| 48.49 | 1.8774 | 15.1 | (5,-5,0,6) |
| 48.49 | 1.8774 | 7.5 | (5,0,-5,6) |
| 58.16 | 1.5860 | 8.5 | (5,-10,5,0) |
| 58.16 | 1.5860 | 17.0 | (10,-5,-5,0) |
| 64.02 | 1.4544 | 18.8 | (5,-5,0,9) |
| 64.02 | 1.4544 | 9.4 | (5,0,-5,9) |
| 68.29 | 1.3736 | 2.5 | (10,-10,0,0) |
| 68.29 | 1.3736 | 1.3 | (10,0,-10,0) |
| 69.65 | 1.3499 | 9.5 | (5,-10,5,6) |
| 69.65 | 1.3499 | 19.1 | (10,-5,-5,6) |
| 71.03 | 1.3270 | 13.5 | (10,-10,0,3) |
| 71.03 | 1.3270 | 6.7 | (10,0,-10,3) |
| 73.68 | 1.2858 | 4.0 | (0,0,0,12) |
| 79.03 | 1.2116 | 3.2 | (10,-10,0,6) |
能量属性
形成能/原子
0.00115
eV/atom
能量/原子
-1.62485
eV/atom
凸包距离
0.0025
eV/atom
未修正能量
-4.2697
eV/atom
体积/原子
22.41
ų
c/a 比
0.9728
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Mg · 0.993
元素家族
N/A
溶质分数
0.007
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.739
家族
Mg-based Alloy
基质元素
Mg · 0.993
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1185581
参考引用
The crystal structure and related material properties of Mg149Cd were obtained from the Materials Project database (MP-ID: mp-1185581, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# generated using pymatgen
data_Mg149Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.86042129
_cell_length_b 15.86042662
_cell_length_c 15.42956926
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001353
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg149Cd
_chemical_formula_sum 'Mg149 Cd1'
_cell_volume 3361.35172524
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.19888668 0.00082719 -0.00000000 1.0
Mg Mg1 1 0.80194050 0.00082719 -0.00000000 1.0
Mg Mg2 1 0.19888668 0.19805950 -0.00000000 1.0
Mg Mg3 1 0.99917281 0.19805950 -0.00000000 1.0
Mg Mg4 1 0.39944245 0.19972073 -0.00000000 1.0
Mg Mg5 1 0.80027927 0.19972073 -0.00000000 1.0
Mg Mg6 1 0.59997338 0.19994677 -0.00000000 1.0
Mg Mg7 1 0.19930889 0.39861878 -0.00000000 1.0
Mg Mg8 1 0.39970552 0.39973839 -0.00000000 1.0
Mg Mg9 1 0.00003287 0.39973939 -0.00000000 1.0
Mg Mg10 1 0.59997338 0.40002662 -0.00000000 1.0
Mg Mg11 1 0.80005323 0.40002662 -0.00000000 1.0
Mg Mg12 1 0.40009533 0.59990467 -0.00000000 1.0
Mg Mg13 1 0.19980935 0.59990467 -0.00000000 1.0
Mg Mg14 1 0.00003287 0.60029348 -0.00000000 1.0
Mg Mg15 1 0.60026161 0.60029448 -0.00000000 1.0
Mg Mg16 1 0.80027927 0.60055755 -0.00000000 1.0
Mg Mg17 1 0.40009533 0.80019065 -0.00000000 1.0
Mg Mg18 1 0.19930889 0.80069011 -0.00000000 1.0
Mg Mg19 1 0.60138122 0.80069111 -0.00000000 1.0
Mg Mg20 1 0.99917281 0.80111232 -0.00000000 1.0
Mg Mg21 1 0.80194050 0.80111332 -0.00000000 1.0
Mg Mg22 1 0.39970552 0.99996713 -0.00000000 1.0
Mg Mg23 1 0.60026161 0.99996713 -0.00000000 1.0
Mg Mg24 1 0.06656911 0.13313823 0.16596367 1.0
Mg Mg25 1 0.86686177 0.93343089 0.16596367 1.0
Mg Mg26 1 0.06656911 0.93343089 0.16596367 1.0
Mg Mg27 1 0.26660512 0.33321606 0.16640254 1.0
Mg Mg28 1 0.06661195 0.33321606 0.16640254 1.0
Mg Mg29 1 0.06661195 0.73339488 0.16640254 1.0
Mg Mg30 1 0.66678394 0.73339488 0.16640254 1.0
Mg Mg31 1 0.66678394 0.93338905 0.16640254 1.0
Mg Mg32 1 0.26660512 0.93338905 0.16640254 1.0
Mg Mg33 1 0.46668049 0.13334828 0.16648980 1.0
Mg Mg34 1 0.66666779 0.13334828 0.16648980 1.0
Mg Mg35 1 0.46668049 0.33333221 0.16648980 1.0
Mg Mg36 1 0.86665172 0.33333221 0.16648980 1.0
Mg Mg37 1 0.66666779 0.53331951 0.16648980 1.0
Mg Mg38 1 0.86665172 0.53331951 0.16648980 1.0
Mg Mg39 1 0.66666600 0.33333300 0.16650816 1.0
Mg Mg40 1 0.46666547 0.53333353 0.16647573 1.0
Mg Mg41 1 0.06666805 0.53333453 0.16647573 1.0
Mg Mg42 1 0.46666547 0.93333195 0.16647573 1.0
Mg Mg43 1 0.26664178 0.53328556 0.16643632 1.0
Mg Mg44 1 0.26664178 0.73335722 0.16643632 1.0
Mg Mg45 1 0.46671444 0.73335722 0.16643632 1.0
Mg Mg46 1 0.86659892 0.13340108 0.16664219 1.0
Mg Mg47 1 0.26680217 0.13340108 0.16664219 1.0
Mg Mg48 1 0.86659892 0.73319783 0.16664219 1.0
Mg Mg49 1 -0.00000000 -0.00000000 0.33362930 1.0
Mg Mg50 1 0.19995427 -0.00000067 0.33378309 1.0
Mg Mg51 1 0.80004506 -0.00000067 0.33378309 1.0
Mg Mg52 1 0.00000067 0.19995494 0.33378309 1.0
Mg Mg53 1 0.19995427 0.19995494 0.33378309 1.0
Mg Mg54 1 0.80004506 0.80004573 0.33378309 1.0
Mg Mg55 1 0.00000067 0.80004573 0.33378309 1.0
Mg Mg56 1 0.39996535 0.00000370 0.33380926 1.0
Mg Mg57 1 0.60003835 0.00000370 0.33380926 1.0
Mg Mg58 1 0.99999630 0.39996165 0.33380926 1.0
Mg Mg59 1 0.39996535 0.39996265 0.33380926 1.0
Mg Mg60 1 0.99999630 0.60003365 0.33380926 1.0
Mg Mg61 1 0.60003835 0.60003365 0.33380926 1.0
Mg Mg62 1 0.19995750 0.39991501 0.33378350 1.0
Mg Mg63 1 0.19995750 0.80004250 0.33378350 1.0
Mg Mg64 1 0.60008399 0.80004250 0.33378350 1.0
Mg Mg65 1 0.59998771 0.19997542 0.33380022 1.0
Mg Mg66 1 0.59998771 0.40001229 0.33380022 1.0
Mg Mg67 1 0.80002458 0.40001229 0.33380022 1.0
Mg Mg68 1 0.80001416 0.19998584 0.33378452 1.0
Mg Mg69 1 0.39997169 0.19998584 0.33378452 1.0
Mg Mg70 1 0.80001416 0.60002831 0.33378452 1.0
Mg Mg71 1 0.40001850 0.59998150 0.33379408 1.0
Mg Mg72 1 0.19996400 0.59998250 0.33379408 1.0
Mg Mg73 1 0.40001850 0.80003600 0.33379408 1.0
Mg Mg74 1 0.06660240 0.13320480 0.50000000 1.0
Mg Mg75 1 0.86663486 0.13336514 0.50000000 1.0
Mg Mg76 1 0.26672929 0.13336514 0.50000000 1.0
Mg Mg77 1 0.46661675 0.13327347 0.50000000 1.0
Mg Mg78 1 0.66665773 0.13327347 0.50000000 1.0
Mg Mg79 1 0.26667769 0.33330240 0.50000000 1.0
Mg Mg80 1 0.06662473 0.33330240 0.50000000 1.0
Mg Mg81 1 0.66666600 0.33333300 0.50000000 1.0
Mg Mg82 1 0.86672653 0.33334227 0.50000000 1.0
Mg Mg83 1 0.46661675 0.33334327 0.50000000 1.0
Mg Mg84 1 0.86672653 0.53338325 0.50000000 1.0
Mg Mg85 1 0.66665773 0.53338425 0.50000000 1.0
Mg Mg86 1 0.46666844 0.53333156 0.50000000 1.0
Mg Mg87 1 0.06666410 0.53333256 0.50000000 1.0
Mg Mg88 1 0.26665679 0.53331457 0.50000000 1.0
Mg Mg89 1 0.06662473 0.73332231 0.50000000 1.0
Mg Mg90 1 0.66669760 0.73332231 0.50000000 1.0
Mg Mg91 1 0.26665679 0.73334221 0.50000000 1.0
Mg Mg92 1 0.46668643 0.73334321 0.50000000 1.0
Mg Mg93 1 0.86663486 0.73326971 0.50000000 1.0
Mg Mg94 1 0.86679520 0.93339760 0.50000000 1.0
Mg Mg95 1 0.06660240 0.93339760 0.50000000 1.0
Mg Mg96 1 0.66669760 0.93337527 0.50000000 1.0
Mg Mg97 1 0.26667769 0.93337527 0.50000000 1.0
Mg Mg98 1 0.46666844 0.93333690 0.50000000 1.0
Mg Mg99 1 0.40001850 0.59998150 0.66620592 1.0
Mg Mg100 1 0.19996400 0.59998250 0.66620592 1.0
Mg Mg101 1 0.40001850 0.80003600 0.66620592 1.0
Mg Mg102 1 0.80001416 0.19998584 0.66621548 1.0
Mg Mg103 1 0.39997169 0.19998584 0.66621548 1.0
Mg Mg104 1 0.80001416 0.60002831 0.66621548 1.0
Mg Mg105 1 0.59998771 0.19997542 0.66619978 1.0
Mg Mg106 1 0.59998771 0.40001229 0.66619978 1.0
Mg Mg107 1 0.80002458 0.40001229 0.66619978 1.0
Mg Mg108 1 0.19995750 0.39991501 0.66621550 1.0
Mg Mg109 1 0.19995750 0.80004250 0.66621550 1.0
Mg Mg110 1 0.60008399 0.80004250 0.66621550 1.0
Mg Mg111 1 0.39996535 0.00000370 0.66619074 1.0
Mg Mg112 1 0.60003835 0.00000370 0.66619074 1.0
Mg Mg113 1 0.99999630 0.39996165 0.66619074 1.0
Mg Mg114 1 0.39996535 0.39996265 0.66619074 1.0
Mg Mg115 1 0.99999630 0.60003365 0.66619074 1.0
Mg Mg116 1 0.60003835 0.60003365 0.66619074 1.0
Mg Mg117 1 0.19995427 -0.00000067 0.66621691 1.0
Mg Mg118 1 0.80004506 -0.00000067 0.66621691 1.0
Mg Mg119 1 0.00000067 0.19995494 0.66621691 1.0
Mg Mg120 1 0.19995427 0.19995494 0.66621691 1.0
Mg Mg121 1 0.80004506 0.80004573 0.66621691 1.0
Mg Mg122 1 0.00000067 0.80004573 0.66621691 1.0
Mg Mg123 1 -0.00000000 -0.00000000 0.66637070 1.0
Mg Mg124 1 0.86659892 0.13340108 0.83335781 1.0
Mg Mg125 1 0.26680217 0.13340108 0.83335781 1.0
Mg Mg126 1 0.86659892 0.73319783 0.83335781 1.0
Mg Mg127 1 0.26664178 0.53328556 0.83356368 1.0
Mg Mg128 1 0.26664178 0.73335722 0.83356368 1.0
Mg Mg129 1 0.46671444 0.73335722 0.83356368 1.0
Mg Mg130 1 0.46666547 0.53333353 0.83352427 1.0
Mg Mg131 1 0.06666805 0.53333453 0.83352427 1.0
Mg Mg132 1 0.46666547 0.93333195 0.83352427 1.0
Mg Mg133 1 0.66666600 0.33333300 0.83349184 1.0
Mg Mg134 1 0.46668049 0.13334828 0.83351020 1.0
Mg Mg135 1 0.66666779 0.13334828 0.83351020 1.0
Mg Mg136 1 0.46668049 0.33333221 0.83351020 1.0
Mg Mg137 1 0.86665172 0.33333221 0.83351020 1.0
Mg Mg138 1 0.66666779 0.53331951 0.83351020 1.0
Mg Mg139 1 0.86665172 0.53331951 0.83351020 1.0
Mg Mg140 1 0.26660512 0.33321606 0.83359746 1.0
Mg Mg141 1 0.06661195 0.33321606 0.83359746 1.0
Mg Mg142 1 0.06661195 0.73339488 0.83359746 1.0
Mg Mg143 1 0.66678394 0.73339488 0.83359746 1.0
Mg Mg144 1 0.66678394 0.93338905 0.83359746 1.0
Mg Mg145 1 0.26660512 0.93338905 0.83359746 1.0
Mg Mg146 1 0.06656911 0.13313823 0.83403633 1.0
Mg Mg147 1 0.86686177 0.93343089 0.83403633 1.0
Mg Mg148 1 0.06656911 0.93343089 0.83403633 1.0
Cd Cd149 1 -0.00000000 -0.00000000 -0.00000000 1.0
