CsMg149
传统材料 TRAMP-ID: mp-978251 · 空间群: P-6m2 (#187)
基础信息
化学式
CsMg149
MP-ID
mp-978251
元素数
2
位点数
150
密度
1.7915
g/cm³
体积
3,479.89
ų
晶胞参数 a
15.9503
Å
晶胞参数 b
15.9503
Å
晶胞参数 c
15.7941
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
0.02272
eV/atom
能量/原子
-4.28618
eV/atom
凸包距离
0.0227
eV/atom
未修正能量
-1.5729
eV/atom
体积/原子
23.20
ų
c/a 比
0.9902
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
0.0027
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
0.725
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-978251
参考引用
The crystal structure and related material properties of CsMg149 were obtained from the Materials Project database (MP-ID: mp-978251, 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_CsMg149
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.95032965
_cell_length_b 15.95033485
_cell_length_c 15.79410256
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001284
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMg149
_chemical_formula_sum 'Cs1 Mg149'
_cell_volume 3479.88584349
_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
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.60039772 0.20079645 0.00000000 1.0
Mg Mg2 1 0.40229604 0.20114802 0.00000000 1.0
Mg Mg3 1 0.79885198 0.20114902 0.00000000 1.0
Mg Mg4 1 0.00199583 0.21376866 0.00000000 1.0
Mg Mg5 1 0.21177283 0.21376866 0.00000000 1.0
Mg Mg6 1 0.60039772 0.39960128 0.00000000 1.0
Mg Mg7 1 0.79920355 0.39960128 0.00000000 1.0
Mg Mg8 1 0.40306337 0.40376661 0.00000000 1.0
Mg Mg9 1 0.00070324 0.40376661 0.00000000 1.0
Mg Mg10 1 0.20196164 0.40392229 0.00000000 1.0
Mg Mg11 1 0.59623339 0.59693663 0.00000000 1.0
Mg Mg12 1 0.00070324 0.59693663 0.00000000 1.0
Mg Mg13 1 0.79885198 0.59770296 0.00000000 1.0
Mg Mg14 1 0.20112090 0.60056045 0.00000000 1.0
Mg Mg15 1 0.39943955 0.60056045 0.00000000 1.0
Mg Mg16 1 0.00199583 0.78822717 0.00000000 1.0
Mg Mg17 1 0.78623134 0.78822717 0.00000000 1.0
Mg Mg18 1 0.59607771 0.79803836 0.00000000 1.0
Mg Mg19 1 0.20196164 0.79803936 0.00000000 1.0
Mg Mg20 1 0.39943955 0.79887910 0.00000000 1.0
Mg Mg21 1 0.21177283 0.99800417 0.00000000 1.0
Mg Mg22 1 0.78623134 0.99800417 0.00000000 1.0
Mg Mg23 1 0.40306337 0.99929676 0.00000000 1.0
Mg Mg24 1 0.59623339 0.99929676 0.00000000 1.0
Mg Mg25 1 0.26281903 0.13140952 0.16511421 1.0
Mg Mg26 1 0.86859048 0.13140952 0.16511421 1.0
Mg Mg27 1 0.86859048 0.73718097 0.16511421 1.0
Mg Mg28 1 0.66666600 0.33333300 0.16619034 1.0
Mg Mg29 1 0.46550936 0.13280136 0.16636577 1.0
Mg Mg30 1 0.66729100 0.13280136 0.16636577 1.0
Mg Mg31 1 0.46550936 0.33270900 0.16636577 1.0
Mg Mg32 1 0.86719864 0.33270900 0.16636577 1.0
Mg Mg33 1 0.86719864 0.53448964 0.16636577 1.0
Mg Mg34 1 0.66729100 0.53448964 0.16636577 1.0
Mg Mg35 1 0.26710815 0.53421531 0.16723671 1.0
Mg Mg36 1 0.46578369 0.73289185 0.16723671 1.0
Mg Mg37 1 0.26710815 0.73289185 0.16723671 1.0
Mg Mg38 1 0.46654821 0.53345079 0.16796183 1.0
Mg Mg39 1 0.06690257 0.53345079 0.16796183 1.0
Mg Mg40 1 0.46654821 0.93309743 0.16796183 1.0
Mg Mg41 1 0.26886524 0.33656592 0.16810223 1.0
Mg Mg42 1 0.06770068 0.33656692 0.16810223 1.0
Mg Mg43 1 0.66343408 0.73113376 0.16810223 1.0
Mg Mg44 1 0.06770068 0.73113376 0.16810223 1.0
Mg Mg45 1 0.26886524 0.93229932 0.16810223 1.0
Mg Mg46 1 0.66343408 0.93229932 0.16810223 1.0
Mg Mg47 1 0.07112552 0.14225105 0.17718242 1.0
Mg Mg48 1 0.85774895 0.92887448 0.17718242 1.0
Mg Mg49 1 0.07112552 0.92887448 0.17718242 1.0
Mg Mg50 1 0.39990932 0.19995416 0.33252278 1.0
Mg Mg51 1 0.80004584 0.19995516 0.33252278 1.0
Mg Mg52 1 0.80004584 0.60009168 0.33252278 1.0
Mg Mg53 1 0.60004748 0.20009395 0.33304636 1.0
Mg Mg54 1 0.79990505 0.39995252 0.33304636 1.0
Mg Mg55 1 0.60004748 0.39995252 0.33304636 1.0
Mg Mg56 1 0.19980092 0.59990046 0.33376625 1.0
Mg Mg57 1 0.40009954 0.59990046 0.33376625 1.0
Mg Mg58 1 0.40009954 0.80019908 0.33376625 1.0
Mg Mg59 1 0.19992699 0.39985399 0.33370516 1.0
Mg Mg60 1 0.60014601 0.80007301 0.33370516 1.0
Mg Mg61 1 0.19992699 0.80007301 0.33370516 1.0
Mg Mg62 1 0.40083238 0.00024969 0.33390124 1.0
Mg Mg63 1 0.59941731 0.00024969 0.33390124 1.0
Mg Mg64 1 0.40083238 0.40058269 0.33390124 1.0
Mg Mg65 1 0.99974931 0.40058269 0.33390124 1.0
Mg Mg66 1 0.99974931 0.59916662 0.33390124 1.0
Mg Mg67 1 0.59941731 0.59916662 0.33390124 1.0
Mg Mg68 1 0.00000000 0.00000000 0.33393196 1.0
Mg Mg69 1 0.20215074 0.00079243 0.33594946 1.0
Mg Mg70 1 0.79864169 0.00079243 0.33594946 1.0
Mg Mg71 1 0.20215074 0.20135831 0.33594946 1.0
Mg Mg72 1 0.99920757 0.20135831 0.33594946 1.0
Mg Mg73 1 0.79864169 0.79784926 0.33594946 1.0
Mg Mg74 1 0.99920757 0.79784926 0.33594946 1.0
Mg Mg75 1 0.06674439 0.13348777 0.50000000 1.0
Mg Mg76 1 0.86621415 0.13378585 0.50000000 1.0
Mg Mg77 1 0.26757170 0.13378585 0.50000000 1.0
Mg Mg78 1 0.46705436 0.13406310 0.50000000 1.0
Mg Mg79 1 0.66700874 0.13406410 0.50000000 1.0
Mg Mg80 1 0.46705436 0.33299026 0.50000000 1.0
Mg Mg81 1 0.86593690 0.33299126 0.50000000 1.0
Mg Mg82 1 0.66666600 0.33333300 0.50000000 1.0
Mg Mg83 1 0.06711130 0.33421904 0.50000000 1.0
Mg Mg84 1 0.26710774 0.33421904 0.50000000 1.0
Mg Mg85 1 0.86593690 0.53294564 0.50000000 1.0
Mg Mg86 1 0.66700874 0.53294564 0.50000000 1.0
Mg Mg87 1 0.06679247 0.53339624 0.50000000 1.0
Mg Mg88 1 0.46660376 0.53339624 0.50000000 1.0
Mg Mg89 1 0.26693344 0.53386687 0.50000000 1.0
Mg Mg90 1 0.86621415 0.73242830 0.50000000 1.0
Mg Mg91 1 0.06711130 0.73289226 0.50000000 1.0
Mg Mg92 1 0.66578096 0.73289226 0.50000000 1.0
Mg Mg93 1 0.46613313 0.73306656 0.50000000 1.0
Mg Mg94 1 0.26693344 0.73306656 0.50000000 1.0
Mg Mg95 1 0.26710774 0.93288870 0.50000000 1.0
Mg Mg96 1 0.66578096 0.93288870 0.50000000 1.0
Mg Mg97 1 0.46660376 0.93320653 0.50000000 1.0
Mg Mg98 1 0.86651223 0.93325561 0.50000000 1.0
Mg Mg99 1 0.06674439 0.93325661 0.50000000 1.0
Mg Mg100 1 0.20215074 0.00079243 0.66405054 1.0
Mg Mg101 1 0.79864169 0.00079243 0.66405054 1.0
Mg Mg102 1 0.20215074 0.20135831 0.66405054 1.0
Mg Mg103 1 0.99920757 0.20135831 0.66405054 1.0
Mg Mg104 1 0.79864169 0.79784926 0.66405054 1.0
Mg Mg105 1 0.99920757 0.79784926 0.66405054 1.0
Mg Mg106 1 0.00000000 0.00000000 0.66606804 1.0
Mg Mg107 1 0.40083238 0.00024969 0.66609876 1.0
Mg Mg108 1 0.59941731 0.00024969 0.66609876 1.0
Mg Mg109 1 0.40083238 0.40058269 0.66609876 1.0
Mg Mg110 1 0.99974931 0.40058269 0.66609876 1.0
Mg Mg111 1 0.99974931 0.59916662 0.66609876 1.0
Mg Mg112 1 0.59941731 0.59916662 0.66609876 1.0
Mg Mg113 1 0.19992699 0.39985399 0.66629484 1.0
Mg Mg114 1 0.60014601 0.80007301 0.66629484 1.0
Mg Mg115 1 0.19992699 0.80007301 0.66629484 1.0
Mg Mg116 1 0.19980092 0.59990046 0.66623275 1.0
Mg Mg117 1 0.40009954 0.59990046 0.66623275 1.0
Mg Mg118 1 0.40009954 0.80019908 0.66623275 1.0
Mg Mg119 1 0.60004748 0.20009395 0.66695364 1.0
Mg Mg120 1 0.79990505 0.39995252 0.66695364 1.0
Mg Mg121 1 0.60004748 0.39995252 0.66695364 1.0
Mg Mg122 1 0.39990932 0.19995416 0.66747722 1.0
Mg Mg123 1 0.80004584 0.19995516 0.66747722 1.0
Mg Mg124 1 0.80004584 0.60009168 0.66747722 1.0
Mg Mg125 1 0.07112552 0.14225105 0.82281758 1.0
Mg Mg126 1 0.85774895 0.92887448 0.82281758 1.0
Mg Mg127 1 0.07112552 0.92887448 0.82281758 1.0
Mg Mg128 1 0.26886524 0.33656592 0.83189777 1.0
Mg Mg129 1 0.06770068 0.33656692 0.83189777 1.0
Mg Mg130 1 0.66343408 0.73113376 0.83189777 1.0
Mg Mg131 1 0.06770068 0.73113376 0.83189777 1.0
Mg Mg132 1 0.26886524 0.93229932 0.83189777 1.0
Mg Mg133 1 0.66343408 0.93229932 0.83189777 1.0
Mg Mg134 1 0.46654821 0.53345079 0.83203817 1.0
Mg Mg135 1 0.06690257 0.53345079 0.83203817 1.0
Mg Mg136 1 0.46654821 0.93309743 0.83203817 1.0
Mg Mg137 1 0.26710815 0.53421531 0.83276329 1.0
Mg Mg138 1 0.46578369 0.73289185 0.83276329 1.0
Mg Mg139 1 0.26710815 0.73289185 0.83276329 1.0
Mg Mg140 1 0.46550936 0.13280136 0.83363423 1.0
Mg Mg141 1 0.66729100 0.13280136 0.83363423 1.0
Mg Mg142 1 0.46550936 0.33270900 0.83363423 1.0
Mg Mg143 1 0.86719864 0.33270900 0.83363423 1.0
Mg Mg144 1 0.86719864 0.53448964 0.83363423 1.0
Mg Mg145 1 0.66729100 0.53448964 0.83363423 1.0
Mg Mg146 1 0.66666600 0.33333300 0.83381066 1.0
Mg Mg147 1 0.26281903 0.13140952 0.83488579 1.0
Mg Mg148 1 0.86859048 0.13140952 0.83488579 1.0
Mg Mg149 1 0.86859048 0.73718097 0.83488579 1.0