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AcMgSbTe

Alexandria ALEX

Alex-ID: agm005204085 · 空间群: R-3m (#166)

基础信息

化学式
AcMgSbTe
Alex-ID
agm005204085
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
308.95
ų
晶胞参数 a
4.8353
Å
晶胞参数 b
4.8353
Å
晶胞参数 c
15.5113
Å
α 角
81.03
°
β 角
81.03
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcMgSbTe
Ac
2.00 · 25.0%
Mg
2.00 · 25.0%
Sb
2.00 · 25.0%
Te
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0792
eV/atom
形成能
-0.9697
eV/atom
校正后总能量
-33.6921
eV
原始总能量
-33.6921
eV

电子结构

间接带隙
1.0725
eV
直接带隙
1.2113
eV
费米能级态密度
-0.0039
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_1548_spg166

分解产物

MgTe AcSb

计算时间

2022-07-10 14:45:42.839651

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: agm005204085).

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 agm005204085
data_agm005204085
_cell_length_a     4.83535
_cell_length_b     4.83535
_cell_length_c     15.51132
_cell_angle_alpha  81.03303
_cell_angle_beta   81.03303
_cell_angle_gamma  60.00000
_cell_volume       308.94725
_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
  Ac1 Ac 0.08981 0.08981 0.73057 1.00000
  Ac2 Ac 0.91019 0.91019 0.26943 1.00000
  Mg1 Mg 0.68908 0.68908 0.93277 1.00000
  Mg2 Mg 0.31092 0.31092 0.06723 1.00000
  Sb1 Sb 0.62526 0.62526 0.12423 1.00000
  Sb2 Sb 0.37474 0.37474 0.87577 1.00000
  Te1 Te 0.79111 0.79111 0.62667 1.00000
  Te2 Te 0.20889 0.20889 0.37333 1.00000
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