NaMg149
传统材料 TRAMP-ID: mp-1186271 · 空间群: P-6m2 (#187)
基础信息
化学式
NaMg149
MP-ID
mp-1186271
元素数
2
位点数
150
密度
1.7942
g/cm³
体积
3,372.93
ų
晶胞参数 a
15.8846
Å
晶胞参数 b
15.8846
Å
晶胞参数 c
15.4357
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 |
|---|---|---|---|
| 32.54 | 2.7513 | 24.0 | (5,-5,0,0) |
| 32.54 | 2.7513 | 12.0 | (5,0,-5,0) |
| 34.87 | 2.5726 | 39.6 | (0,0,0,6) |
| 37.05 | 2.4262 | 100.0 | (5,-5,0,3) |
| 37.05 | 2.4262 | 50.0 | (5,0,-5,3) |
| 48.44 | 1.8791 | 15.0 | (5,-5,0,6) |
| 48.44 | 1.8791 | 7.5 | (5,0,-5,6) |
| 58.07 | 1.5885 | 8.5 | (5,-10,5,0) |
| 58.07 | 1.5885 | 8.5 | (10,-5,-5,0) |
| 58.07 | 1.5885 | 8.5 | (5,5,-10,0) |
| 63.97 | 1.4554 | 18.7 | (5,-5,0,9) |
| 63.97 | 1.4554 | 9.4 | (5,0,-5,9) |
| 68.17 | 1.3756 | 1.3 | (10,-10,0,0) |
| 68.17 | 1.3756 | 1.3 | (0,10,-10,0) |
| 68.17 | 1.3756 | 1.3 | (10,0,-10,0) |
| 69.55 | 1.3516 | 9.5 | (5,-10,5,6) |
| 69.55 | 1.3516 | 9.5 | (10,-5,-5,6) |
| 69.55 | 1.3516 | 9.5 | (5,5,-10,6) |
| 70.91 | 1.3290 | 13.4 | (10,-10,0,3) |
| 70.91 | 1.3290 | 6.7 | (10,0,-10,3) |
| 73.64 | 1.2863 | 4.0 | (0,0,0,12) |
| 78.91 | 1.2131 | 3.2 | (10,-10,0,6) |
| 78.91 | 1.2131 | 1.6 | (10,0,-10,6) |
| 82.84 | 1.1652 | 2.8 | (5,-5,0,12) |
能量属性
形成能/原子
0.01084
eV/atom
能量/原子
-4.15443
eV/atom
凸包距离
0.0108
eV/atom
未修正能量
-4.1544
eV/atom
体积/原子
22.49
ų
c/a 比
0.9717
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
0.733
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-1186271
参考引用
The crystal structure and related material properties of NaMg149 were obtained from the Materials Project database (MP-ID: mp-1186271, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_NaMg149
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.88455615
_cell_length_b 15.88458153
_cell_length_c 15.43567090
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00005492
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMg149
_chemical_formula_sum 'Na1 Mg149'
_cell_volume 3372.92561920
_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
Na Na0 1 0.99999904 0.99999952 0.00000000 1.0
Mg Mg1 1 0.79981818 0.20018375 0.00000000 1.0
Mg Mg2 1 0.40036531 0.20018315 0.00000000 1.0
Mg Mg3 1 0.60009626 0.20019385 0.00000000 1.0
Mg Mg4 1 0.00120026 0.20321879 0.00000000 1.0
Mg Mg5 1 0.20201867 0.20321847 0.00000000 1.0
Mg Mg6 1 0.79980733 0.39990316 0.00000000 1.0
Mg Mg7 1 0.60009626 0.39990240 0.00000000 1.0
Mg Mg8 1 0.40070965 0.40091552 0.00000000 1.0
Mg Mg9 1 0.00020577 0.40091716 0.00000000 1.0
Mg Mg10 1 0.20087340 0.40174793 0.00000000 1.0
Mg Mg11 1 0.00020577 0.59928861 0.00000000 1.0
Mg Mg12 1 0.59908301 0.59928986 0.00000000 1.0
Mg Mg13 1 0.79981818 0.59963442 0.00000000 1.0
Mg Mg14 1 0.39980875 0.60019145 0.00000000 1.0
Mg Mg15 1 0.20038055 0.60019027 0.00000000 1.0
Mg Mg16 1 0.00120026 0.79798147 0.00000000 1.0
Mg Mg17 1 0.79678135 0.79798285 0.00000000 1.0
Mg Mg18 1 0.59825226 0.79912614 0.00000000 1.0
Mg Mg19 1 0.20087340 0.79912548 0.00000000 1.0
Mg Mg20 1 0.39980875 0.79961728 0.00000000 1.0
Mg Mg21 1 0.20201867 0.99879920 0.00000000 1.0
Mg Mg22 1 0.79678135 0.99879850 0.00000000 1.0
Mg Mg23 1 0.40070965 0.99979412 0.00000000 1.0
Mg Mg24 1 0.59908301 0.99979316 0.00000000 1.0
Mg Mg25 1 0.26651350 0.13325725 0.16625730 1.0
Mg Mg26 1 0.86674373 0.13325713 0.16625598 1.0
Mg Mg27 1 0.86674373 0.73348662 0.16625598 1.0
Mg Mg28 1 0.66666724 0.33333312 0.16661414 1.0
Mg Mg29 1 0.66667288 0.13332255 0.16653724 1.0
Mg Mg30 1 0.46665132 0.13332347 0.16653787 1.0
Mg Mg31 1 0.46665132 0.33332784 0.16653787 1.0
Mg Mg32 1 0.86667691 0.33332759 0.16653775 1.0
Mg Mg33 1 0.86667691 0.53334832 0.16653775 1.0
Mg Mg34 1 0.66667288 0.53335034 0.16653724 1.0
Mg Mg35 1 0.46665318 0.53334583 0.16661415 1.0
Mg Mg36 1 0.06669112 0.53334606 0.16661414 1.0
Mg Mg37 1 0.46665318 0.93330734 0.16661415 1.0
Mg Mg38 1 0.26669947 0.53339953 0.16659424 1.0
Mg Mg39 1 0.26669947 0.73329993 0.16659424 1.0
Mg Mg40 1 0.46659905 0.73330002 0.16659337 1.0
Mg Mg41 1 0.26680725 0.33349304 0.16660209 1.0
Mg Mg42 1 0.06668471 0.33349269 0.16660228 1.0
Mg Mg43 1 0.06668471 0.73319303 0.16660228 1.0
Mg Mg44 1 0.66650790 0.73319332 0.16660269 1.0
Mg Mg45 1 0.66650790 0.93331459 0.16660269 1.0
Mg Mg46 1 0.26680725 0.93331421 0.16660209 1.0
Mg Mg47 1 0.06757464 0.13514908 0.16945724 1.0
Mg Mg48 1 0.06757464 0.93242556 0.16945724 1.0
Mg Mg49 1 0.86485116 0.93242508 0.16945755 1.0
Mg Mg50 1 0.40007321 0.20003610 0.33381292 1.0
Mg Mg51 1 0.79996421 0.20003604 0.33381374 1.0
Mg Mg52 1 0.79996421 0.59992816 0.33381374 1.0
Mg Mg53 1 0.60004014 0.20008107 0.33377176 1.0
Mg Mg54 1 0.79991912 0.39995956 0.33377201 1.0
Mg Mg55 1 0.60004014 0.39995908 0.33377176 1.0
Mg Mg56 1 0.00000027 0.00000013 0.33382752 1.0
Mg Mg57 1 0.59994290 0.00001323 0.33378902 1.0
Mg Mg58 1 0.40006993 0.00001187 0.33378964 1.0
Mg Mg59 1 0.99998717 0.40005707 0.33378840 1.0
Mg Mg60 1 0.40006993 0.40005706 0.33378964 1.0
Mg Mg61 1 0.59994290 0.59992967 0.33378902 1.0
Mg Mg62 1 0.99998717 0.59993009 0.33378840 1.0
Mg Mg63 1 0.39997712 0.60002343 0.33379160 1.0
Mg Mg64 1 0.20004747 0.60002373 0.33379114 1.0
Mg Mg65 1 0.39997712 0.79995469 0.33379160 1.0
Mg Mg66 1 0.19998421 0.39996849 0.33380570 1.0
Mg Mg67 1 0.60003036 0.80001568 0.33380685 1.0
Mg Mg68 1 0.19998421 0.80001572 0.33380570 1.0
Mg Mg69 1 0.79982593 0.00008868 0.33390436 1.0
Mg Mg70 1 0.20026254 0.00008734 0.33390376 1.0
Mg Mg71 1 0.20026254 0.20017521 0.33390376 1.0
Mg Mg72 1 0.99991242 0.20017539 0.33390413 1.0
Mg Mg73 1 0.79982593 0.79973725 0.33390436 1.0
Mg Mg74 1 0.99991242 0.79973703 0.33390413 1.0
Mg Mg75 1 0.06666907 0.13333784 0.50000000 1.0
Mg Mg76 1 0.86668738 0.13331164 0.50000000 1.0
Mg Mg77 1 0.26662490 0.13331245 0.50000000 1.0
Mg Mg78 1 0.46668676 0.13338596 0.50000000 1.0
Mg Mg79 1 0.66670047 0.13338630 0.50000000 1.0
Mg Mg80 1 0.86661412 0.33329920 0.50000000 1.0
Mg Mg81 1 0.46668676 0.33329980 0.50000000 1.0
Mg Mg82 1 0.66666774 0.33333337 0.50000000 1.0
Mg Mg83 1 0.06669325 0.33336690 0.50000000 1.0
Mg Mg84 1 0.26667299 0.33336648 0.50000000 1.0
Mg Mg85 1 0.86661412 0.53331492 0.50000000 1.0
Mg Mg86 1 0.66670047 0.53331417 0.50000000 1.0
Mg Mg87 1 0.46668560 0.53331529 0.50000000 1.0
Mg Mg88 1 0.06662985 0.53331542 0.50000000 1.0
Mg Mg89 1 0.26667392 0.53334736 0.50000000 1.0
Mg Mg90 1 0.86668738 0.73337574 0.50000000 1.0
Mg Mg91 1 0.66663406 0.73332713 0.50000000 1.0
Mg Mg92 1 0.06669325 0.73332635 0.50000000 1.0
Mg Mg93 1 0.26667392 0.73332656 0.50000000 1.0
Mg Mg94 1 0.46665302 0.73332701 0.50000000 1.0
Mg Mg95 1 0.66663406 0.93330693 0.50000000 1.0
Mg Mg96 1 0.26667299 0.93330651 0.50000000 1.0
Mg Mg97 1 0.46668560 0.93337029 0.50000000 1.0
Mg Mg98 1 0.86666392 0.93333196 0.50000000 1.0
Mg Mg99 1 0.06666907 0.93333123 0.50000000 1.0
Mg Mg100 1 0.79982593 0.00008868 0.66609564 1.0
Mg Mg101 1 0.20026254 0.00008734 0.66609624 1.0
Mg Mg102 1 0.20026254 0.20017521 0.66609624 1.0
Mg Mg103 1 0.99991242 0.20017539 0.66609587 1.0
Mg Mg104 1 0.79982593 0.79973725 0.66609564 1.0
Mg Mg105 1 0.99991242 0.79973703 0.66609587 1.0
Mg Mg106 1 0.19998421 0.39996849 0.66619430 1.0
Mg Mg107 1 0.60003036 0.80001568 0.66619315 1.0
Mg Mg108 1 0.19998421 0.80001572 0.66619430 1.0
Mg Mg109 1 0.39997712 0.60002343 0.66620840 1.0
Mg Mg110 1 0.20004747 0.60002373 0.66620886 1.0
Mg Mg111 1 0.39997712 0.79995469 0.66620840 1.0
Mg Mg112 1 0.59994290 0.00001323 0.66621098 1.0
Mg Mg113 1 0.40006993 0.00001187 0.66621036 1.0
Mg Mg114 1 0.99998717 0.40005707 0.66621160 1.0
Mg Mg115 1 0.40006993 0.40005706 0.66621036 1.0
Mg Mg116 1 0.59994290 0.59992967 0.66621098 1.0
Mg Mg117 1 0.99998717 0.59993009 0.66621160 1.0
Mg Mg118 1 0.00000027 0.00000013 0.66617248 1.0
Mg Mg119 1 0.60004014 0.20008107 0.66622824 1.0
Mg Mg120 1 0.79991912 0.39995956 0.66622799 1.0
Mg Mg121 1 0.60004014 0.39995908 0.66622824 1.0
Mg Mg122 1 0.40007321 0.20003610 0.66618708 1.0
Mg Mg123 1 0.79996421 0.20003604 0.66618626 1.0
Mg Mg124 1 0.79996421 0.59992816 0.66618626 1.0
Mg Mg125 1 0.06757464 0.13514908 0.83054276 1.0
Mg Mg126 1 0.06757464 0.93242556 0.83054276 1.0
Mg Mg127 1 0.86485116 0.93242508 0.83054245 1.0
Mg Mg128 1 0.26680725 0.33349304 0.83339791 1.0
Mg Mg129 1 0.06668471 0.33349269 0.83339772 1.0
Mg Mg130 1 0.06668471 0.73319303 0.83339772 1.0
Mg Mg131 1 0.66650790 0.73319332 0.83339731 1.0
Mg Mg132 1 0.66650790 0.93331459 0.83339731 1.0
Mg Mg133 1 0.26680725 0.93331421 0.83339791 1.0
Mg Mg134 1 0.26669947 0.53339953 0.83340676 1.0
Mg Mg135 1 0.26669947 0.73329993 0.83340676 1.0
Mg Mg136 1 0.46659905 0.73330002 0.83340763 1.0
Mg Mg137 1 0.46665318 0.53334583 0.83338585 1.0
Mg Mg138 1 0.06669112 0.53334606 0.83338586 1.0
Mg Mg139 1 0.46665318 0.93330734 0.83338585 1.0
Mg Mg140 1 0.66667288 0.13332255 0.83346276 1.0
Mg Mg141 1 0.46665132 0.13332347 0.83346213 1.0
Mg Mg142 1 0.46665132 0.33332784 0.83346213 1.0
Mg Mg143 1 0.86667691 0.33332759 0.83346225 1.0
Mg Mg144 1 0.86667691 0.53334832 0.83346225 1.0
Mg Mg145 1 0.66667288 0.53335034 0.83346276 1.0
Mg Mg146 1 0.66666724 0.33333312 0.83338586 1.0
Mg Mg147 1 0.26651350 0.13325725 0.83374370 1.0
Mg Mg148 1 0.86674373 0.13325713 0.83374502 1.0
Mg Mg149 1 0.86674373 0.73348662 0.83374502 1.0
