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Ca2MgSb2

Alexandria ALEX

Alex-ID: agm031205830 · 空间群: Ibam (#72)

基础信息

化学式
Ca2MgSb2
Alex-ID
agm031205830
元素数
3
位点数
10
空间群
Ibam (#72)
晶系
orthorhombic
体积
310.42
ų
晶胞参数 a
8.0907
Å
晶胞参数 b
8.0907
Å
晶胞参数 c
7.4756
Å
α 角
62.51
°
β 角
117.49
°
γ 角
132.75
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2MgSb2
Ca
4.00 · 40.0%
Mg
2.00 · 20.0%
Sb
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0472
eV/atom
形成能
-0.8371
eV/atom
校正后总能量
-36.0580
eV
原始总能量
-36.0580
eV

电子结构

间接带隙
0.8648
eV
直接带隙
0.8648
eV
费米能级态密度
-0.0071
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_30_spg72

分解产物

Ca2MgSb2

计算时间

2025-03-05 06:13:55

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: agm031205830).

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 agm031205830
data_agm031205830
_cell_length_a     8.09067
_cell_length_b     8.09067
_cell_length_c     7.47557
_cell_angle_alpha  62.51067
_cell_angle_beta   117.48933
_cell_angle_gamma  132.74516
_cell_volume       310.42153
_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 0.86356 0.13644 0.53104 1.00000
  Ca2 Ca 0.13644 0.86356 0.46896 1.00000
  Ca3 Ca 0.63653 0.36347 0.80369 1.00000
  Ca4 Ca 0.36347 0.63653 0.19631 1.00000
  Mg1 Mg 0.75001 0.75001 0.00000 1.00000
  Mg2 Mg 0.24999 0.24999 0.00000 1.00000
  Sb1 Sb 0.38045 0.61955 0.63983 1.00000
  Sb2 Sb 0.61955 0.38045 0.36017 1.00000
  Sb3 Sb 0.11959 0.88041 0.87870 1.00000
  Sb4 Sb 0.88041 0.11959 0.12130 1.00000
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