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Ca2MgGe10

Alexandria ALEX

Alex-ID: agm012014989 · 空间群: Ama2 (#40)

Alexandria Database API

基础信息

化学式
Ca2MgGe10
Alex-ID
agm012014989
元素数
3
位点数
52
空间群
Ama2 (#40)
晶系
orthorhombic
体积
1,308.49
ų
晶胞参数 a
11.0065
Å
晶胞参数 b
11.0065
Å
晶胞参数 c
10.8045
Å
α 角
90.00
°
β 角
90.00
°
γ 角
91.40
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2MgGe10
Ca
8.00 · 15.4%
Mg
4.00 · 7.7%
Ge
40.00 · 76.9%

能量与稳定性

凸包上方能量
0.1334
eV/atom
形成能
-0.1234
eV/atom
校正后总能量
-213.5060
eV
原始总能量
-213.5060
eV

电子结构

间接带隙
0.3246
eV
直接带隙
0.3707
eV
费米能级态密度
3.0096
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C10_4_spg40

分解产物

CaGe2 Mg2Ge Ge

计算时间

2024-06-24 11:26:18.265352

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012014989).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm012014989
data_agm012014989
_cell_length_a     11.00646
_cell_length_b     11.00646
_cell_length_c     10.80450
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.40332
_cell_volume       1308.48812
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.99876 0.49829 0.25000 1.00000
  Ca2 Ca 0.49829 0.99876 0.75000 1.00000
  Ca3 Ca 0.60899 0.21927 0.25000 1.00000
  Ca4 Ca 0.21927 0.60899 0.75000 1.00000
  Ca5 Ca 0.06285 0.06285 0.00000 1.00000
  Ca6 Ca 0.36826 0.80824 0.25000 1.00000
  Ca7 Ca 0.80824 0.36826 0.75000 1.00000
  Ca8 Ca 0.06285 0.06285 0.50000 1.00000
  Mg1 Mg 0.49634 0.49634 0.00000 1.00000
  Mg2 Mg 0.97400 0.75734 0.75000 1.00000
  Mg3 Mg 0.75734 0.97400 0.25000 1.00000
  Mg4 Mg 0.49634 0.49634 0.50000 1.00000
  Ge1 Ge 0.29871 0.51557 0.13606 1.00000
  Ge2 Ge 0.01116 0.37331 0.93087 1.00000
  Ge3 Ge 0.12938 0.17728 0.25000 1.00000
  Ge4 Ge 0.69582 0.47996 0.36480 1.00000
  Ge5 Ge 0.99733 0.60255 0.55710 1.00000
  Ge6 Ge 0.88104 0.77855 0.25000 1.00000
  Ge7 Ge 0.69582 0.47996 0.13520 1.00000
  Ge8 Ge 0.99733 0.60255 0.94290 1.00000
  Ge9 Ge 0.29871 0.51557 0.36394 1.00000
  Ge10 Ge 0.01116 0.37331 0.56913 1.00000
  Ge11 Ge 0.89736 0.18302 0.25000 1.00000
  Ge12 Ge 0.09969 0.83174 0.25000 1.00000
  Ge13 Ge 0.51557 0.29871 0.63606 1.00000
  Ge14 Ge 0.37331 0.01116 0.43087 1.00000
  Ge15 Ge 0.17728 0.12938 0.75000 1.00000
  Ge16 Ge 0.47996 0.69582 0.86480 1.00000
  Ge17 Ge 0.60255 0.99733 0.05710 1.00000
  Ge18 Ge 0.77855 0.88104 0.75000 1.00000
  Ge19 Ge 0.47996 0.69582 0.63520 1.00000
  Ge20 Ge 0.60255 0.99733 0.44290 1.00000
  Ge21 Ge 0.51557 0.29871 0.86394 1.00000
  Ge22 Ge 0.37331 0.01116 0.06913 1.00000
  Ge23 Ge 0.18302 0.89736 0.75000 1.00000
  Ge24 Ge 0.83174 0.09969 0.75000 1.00000
  Ge25 Ge 0.18723 0.32236 0.07027 1.00000
  Ge26 Ge 0.80992 0.66769 0.43924 1.00000
  Ge27 Ge 0.80992 0.66769 0.06076 1.00000
  Ge28 Ge 0.18723 0.32236 0.42973 1.00000
  Ge29 Ge 0.82860 0.30936 0.43476 1.00000
  Ge30 Ge 0.16935 0.69082 0.07053 1.00000
  Ge31 Ge 0.16935 0.69082 0.42947 1.00000
  Ge32 Ge 0.82860 0.30936 0.06524 1.00000
  Ge33 Ge 0.32236 0.18723 0.57027 1.00000
  Ge34 Ge 0.66769 0.80992 0.93924 1.00000
  Ge35 Ge 0.66769 0.80992 0.56076 1.00000
  Ge36 Ge 0.32236 0.18723 0.92973 1.00000
  Ge37 Ge 0.30936 0.82860 0.93476 1.00000
  Ge38 Ge 0.69082 0.16935 0.57053 1.00000
  Ge39 Ge 0.69082 0.16935 0.92947 1.00000
  Ge40 Ge 0.30936 0.82860 0.56524 1.00000
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