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Ac4SbTeAsSe

Alexandria ALEX

Alex-ID: agm114277697 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Ac4SbTeAsSe
Alex-ID
agm114277697
元素数
5
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
282.95
ų
晶胞参数 a
8.0060
Å
晶胞参数 b
4.6321
Å
晶胞参数 c
8.0870
Å
α 角
90.00
°
β 角
109.36
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac4SbTeAsSe
Ac
4.00 · 50.0%
Sb
1.00 · 12.5%
Te
1.00 · 12.5%
As
1.00 · 12.5%
Se
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0128
eV/atom
形成能
-1.5565
eV/atom
校正后总能量
-44.2901
eV
原始总能量
-44.2901
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
3.8573
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE4_70_spg10

分解产物

Ac3AsSe2 Ac3Sb2Te Ac2TeAs

计算时间

2025-07-01 16:27:30

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: agm114277697).

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 agm114277697
data_agm114277697
_cell_length_a     8.00599
_cell_length_b     4.63209
_cell_length_c     8.08703
_cell_angle_alpha  90.00000
_cell_angle_beta   109.35706
_cell_angle_gamma  90.00000
_cell_volume       282.94991
_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 0.23528 0.50000 0.22970 1.00000
  Ac2 Ac 0.76472 0.50000 0.77030 1.00000
  Ac3 Ac 0.24648 0.00000 0.76460 1.00000
  Ac4 Ac 0.75352 0.00000 0.23540 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
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