CaMg149
传统材料 TRAMP-ID: mp-1184449 · 空间群: P-6m2 (#187)
基础信息
化学式
CaMg149
MP-ID
mp-1184449
元素数
2
位点数
150
密度
1.7973
g/cm³
体积
3,383.01
ų
晶胞参数 a
15.8904
Å
晶胞参数 b
15.8904
Å
晶胞参数 c
15.4705
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
能量属性
形成能/原子
0.00849
eV/atom
能量/原子
-4.17994
eV/atom
凸包距离
0.0108
eV/atom
未修正能量
-4.1799
eV/atom
体积/原子
22.55
ų
c/a 比
0.9736
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
0.0001
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
0.858
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-1184449
参考引用
The crystal structure and related material properties of CaMg149 were obtained from the Materials Project database (MP-ID: mp-1184449, 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_CaMg149
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.89036865
_cell_length_b 15.89037406
_cell_length_c 15.47049391
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001127
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg149
_chemical_formula_sum 'Ca1 Mg149'
_cell_volume 3383.00667606
_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
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.60007497 0.20014994 0.00000000 1.0
Mg Mg2 1 0.40167434 0.20083717 0.00000000 1.0
Mg Mg3 1 0.79916283 0.20083717 0.00000000 1.0
Mg Mg4 1 0.00162426 0.20628892 0.00000000 1.0
Mg Mg5 1 0.20466465 0.20628892 0.00000000 1.0
Mg Mg6 1 0.60007497 0.39992503 0.00000000 1.0
Mg Mg7 1 0.79985006 0.39992503 0.00000000 1.0
Mg Mg8 1 0.00049837 0.40159739 0.00000000 1.0
Mg Mg9 1 0.40110003 0.40159839 0.00000000 1.0
Mg Mg10 1 0.20117482 0.40234963 0.00000000 1.0
Mg Mg11 1 0.79916283 0.59832566 0.00000000 1.0
Mg Mg12 1 0.00049837 0.59889997 0.00000000 1.0
Mg Mg13 1 0.59840261 0.59890097 0.00000000 1.0
Mg Mg14 1 0.20070913 0.60035407 0.00000000 1.0
Mg Mg15 1 0.39964593 0.60035507 0.00000000 1.0
Mg Mg16 1 0.79371108 0.79533535 0.00000000 1.0
Mg Mg17 1 0.00162426 0.79533535 0.00000000 1.0
Mg Mg18 1 0.59765037 0.79882518 0.00000000 1.0
Mg Mg19 1 0.20117482 0.79882518 0.00000000 1.0
Mg Mg20 1 0.39964593 0.79929087 0.00000000 1.0
Mg Mg21 1 0.79371108 0.99837474 0.00000000 1.0
Mg Mg22 1 0.20466465 0.99837574 0.00000000 1.0
Mg Mg23 1 0.40110003 0.99950163 0.00000000 1.0
Mg Mg24 1 0.59840261 0.99950163 0.00000000 1.0
Mg Mg25 1 0.26428871 0.13214436 0.16597568 1.0
Mg Mg26 1 0.86785564 0.13214436 0.16597568 1.0
Mg Mg27 1 0.86785564 0.73571129 0.16597568 1.0
Mg Mg28 1 0.66666600 0.33333300 0.16658933 1.0
Mg Mg29 1 0.46651247 0.13325570 0.16656680 1.0
Mg Mg30 1 0.66674323 0.13325570 0.16656680 1.0
Mg Mg31 1 0.46651247 0.33325677 0.16656680 1.0
Mg Mg32 1 0.86674430 0.33325677 0.16656680 1.0
Mg Mg33 1 0.66674323 0.53348753 0.16656680 1.0
Mg Mg34 1 0.86674430 0.53348753 0.16656680 1.0
Mg Mg35 1 0.06666825 0.53333413 0.16675994 1.0
Mg Mg36 1 0.46666587 0.53333413 0.16675994 1.0
Mg Mg37 1 0.46666587 0.93333175 0.16675994 1.0
Mg Mg38 1 0.26681523 0.53363046 0.16674270 1.0
Mg Mg39 1 0.46637054 0.73318477 0.16674270 1.0
Mg Mg40 1 0.26681523 0.73318477 0.16674270 1.0
Mg Mg41 1 0.26817105 0.33555650 0.16773596 1.0
Mg Mg42 1 0.06738645 0.33555750 0.16773596 1.0
Mg Mg43 1 0.66444350 0.73182895 0.16773596 1.0
Mg Mg44 1 0.06738645 0.73182895 0.16773596 1.0
Mg Mg45 1 0.26817105 0.93261455 0.16773596 1.0
Mg Mg46 1 0.66444350 0.93261455 0.16773596 1.0
Mg Mg47 1 0.06897145 0.13794290 0.17023570 1.0
Mg Mg48 1 0.86205710 0.93102855 0.17023570 1.0
Mg Mg49 1 0.06897145 0.93102855 0.17023570 1.0
Mg Mg50 1 0.39989010 0.19994506 0.33376888 1.0
Mg Mg51 1 0.80005494 0.19994606 0.33376888 1.0
Mg Mg52 1 0.80005494 0.60010890 0.33376888 1.0
Mg Mg53 1 0.60005655 0.20011210 0.33378850 1.0
Mg Mg54 1 0.79988790 0.39994345 0.33378850 1.0
Mg Mg55 1 0.60005655 0.39994345 0.33378850 1.0
Mg Mg56 1 0.40022177 0.00005804 0.33388419 1.0
Mg Mg57 1 0.59983527 0.00005804 0.33388419 1.0
Mg Mg58 1 0.40022177 0.40016473 0.33388419 1.0
Mg Mg59 1 0.99994196 0.40016473 0.33388419 1.0
Mg Mg60 1 0.99994196 0.59977723 0.33388419 1.0
Mg Mg61 1 0.59983527 0.59977723 0.33388419 1.0
Mg Mg62 1 0.20004967 0.60002433 0.33384044 1.0
Mg Mg63 1 0.39997467 0.60002433 0.33384044 1.0
Mg Mg64 1 0.39997467 0.79995033 0.33384044 1.0
Mg Mg65 1 0.20004742 0.40009484 0.33393105 1.0
Mg Mg66 1 0.59990616 0.79995258 0.33393105 1.0
Mg Mg67 1 0.20004742 0.79995258 0.33393105 1.0
Mg Mg68 1 0.79961631 0.00007392 0.33401984 1.0
Mg Mg69 1 0.20045861 0.00007492 0.33401984 1.0
Mg Mg70 1 0.99992508 0.20038369 0.33401984 1.0
Mg Mg71 1 0.20045861 0.20038469 0.33401984 1.0
Mg Mg72 1 0.99992508 0.79954139 0.33401984 1.0
Mg Mg73 1 0.79961631 0.79954139 0.33401984 1.0
Mg Mg74 1 0.00000000 0.00000000 0.33384874 1.0
Mg Mg75 1 0.06667354 0.13334808 0.50000000 1.0
Mg Mg76 1 0.86670061 0.13329839 0.50000000 1.0
Mg Mg77 1 0.26659780 0.13329839 0.50000000 1.0
Mg Mg78 1 0.46670929 0.13345217 0.50000000 1.0
Mg Mg79 1 0.66674288 0.13345217 0.50000000 1.0
Mg Mg80 1 0.46670929 0.33325712 0.50000000 1.0
Mg Mg81 1 0.86654783 0.33325712 0.50000000 1.0
Mg Mg82 1 0.66666600 0.33333300 0.50000000 1.0
Mg Mg83 1 0.26665487 0.33337658 0.50000000 1.0
Mg Mg84 1 0.06672171 0.33337658 0.50000000 1.0
Mg Mg85 1 0.86654783 0.53329071 0.50000000 1.0
Mg Mg86 1 0.66674288 0.53329071 0.50000000 1.0
Mg Mg87 1 0.06658657 0.53329279 0.50000000 1.0
Mg Mg88 1 0.46670621 0.53329279 0.50000000 1.0
Mg Mg89 1 0.26667264 0.53334629 0.50000000 1.0
Mg Mg90 1 0.86670061 0.73340220 0.50000000 1.0
Mg Mg91 1 0.66662442 0.73334413 0.50000000 1.0
Mg Mg92 1 0.06672171 0.73334513 0.50000000 1.0
Mg Mg93 1 0.46665371 0.73332636 0.50000000 1.0
Mg Mg94 1 0.26667264 0.73332736 0.50000000 1.0
Mg Mg95 1 0.26665487 0.93327929 0.50000000 1.0
Mg Mg96 1 0.66662442 0.93327929 0.50000000 1.0
Mg Mg97 1 0.86665192 0.93332546 0.50000000 1.0
Mg Mg98 1 0.06667354 0.93332646 0.50000000 1.0
Mg Mg99 1 0.46670621 0.93341343 0.50000000 1.0
Mg Mg100 1 0.00000000 0.00000000 0.66615126 1.0
Mg Mg101 1 0.79961631 0.00007392 0.66598016 1.0
Mg Mg102 1 0.20045861 0.00007492 0.66598016 1.0
Mg Mg103 1 0.99992508 0.20038369 0.66598016 1.0
Mg Mg104 1 0.20045861 0.20038469 0.66598016 1.0
Mg Mg105 1 0.99992508 0.79954139 0.66598016 1.0
Mg Mg106 1 0.79961631 0.79954139 0.66598016 1.0
Mg Mg107 1 0.20004742 0.40009484 0.66606895 1.0
Mg Mg108 1 0.59990616 0.79995258 0.66606895 1.0
Mg Mg109 1 0.20004742 0.79995258 0.66606895 1.0
Mg Mg110 1 0.20004967 0.60002433 0.66615956 1.0
Mg Mg111 1 0.39997467 0.60002433 0.66615956 1.0
Mg Mg112 1 0.39997467 0.79995033 0.66615956 1.0
Mg Mg113 1 0.40022177 0.00005804 0.66611581 1.0
Mg Mg114 1 0.59983527 0.00005804 0.66611581 1.0
Mg Mg115 1 0.40022177 0.40016473 0.66611581 1.0
Mg Mg116 1 0.99994196 0.40016473 0.66611581 1.0
Mg Mg117 1 0.99994196 0.59977723 0.66611581 1.0
Mg Mg118 1 0.59983527 0.59977723 0.66611581 1.0
Mg Mg119 1 0.60005655 0.20011210 0.66621150 1.0
Mg Mg120 1 0.79988790 0.39994345 0.66621150 1.0
Mg Mg121 1 0.60005655 0.39994345 0.66621150 1.0
Mg Mg122 1 0.39989010 0.19994506 0.66623012 1.0
Mg Mg123 1 0.80005494 0.19994606 0.66623012 1.0
Mg Mg124 1 0.80005494 0.60010890 0.66623012 1.0
Mg Mg125 1 0.06897145 0.13794290 0.82976430 1.0
Mg Mg126 1 0.86205710 0.93102855 0.82976430 1.0
Mg Mg127 1 0.06897145 0.93102855 0.82976430 1.0
Mg Mg128 1 0.26817105 0.33555650 0.83226404 1.0
Mg Mg129 1 0.06738645 0.33555750 0.83226404 1.0
Mg Mg130 1 0.66444350 0.73182895 0.83226404 1.0
Mg Mg131 1 0.06738645 0.73182895 0.83226404 1.0
Mg Mg132 1 0.26817105 0.93261455 0.83226404 1.0
Mg Mg133 1 0.66444350 0.93261455 0.83226404 1.0
Mg Mg134 1 0.26681523 0.53363046 0.83325730 1.0
Mg Mg135 1 0.46637054 0.73318477 0.83325730 1.0
Mg Mg136 1 0.26681523 0.73318477 0.83325730 1.0
Mg Mg137 1 0.06666825 0.53333413 0.83324006 1.0
Mg Mg138 1 0.46666587 0.53333413 0.83324006 1.0
Mg Mg139 1 0.46666587 0.93333175 0.83324006 1.0
Mg Mg140 1 0.46651247 0.13325570 0.83343420 1.0
Mg Mg141 1 0.66674323 0.13325570 0.83343420 1.0
Mg Mg142 1 0.46651247 0.33325677 0.83343420 1.0
Mg Mg143 1 0.86674430 0.33325677 0.83343420 1.0
Mg Mg144 1 0.66674323 0.53348753 0.83343420 1.0
Mg Mg145 1 0.86674430 0.53348753 0.83343420 1.0
Mg Mg146 1 0.66666600 0.33333300 0.83341067 1.0
Mg Mg147 1 0.26428871 0.13214436 0.83402432 1.0
Mg Mg148 1 0.86785564 0.13214436 0.83402432 1.0
Mg Mg149 1 0.86785564 0.73571129 0.83402432 1.0