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Er6Sb5Te

Alexandria ALEX

Alex-ID: agm034270872 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Er6Sb5Te
Alex-ID
agm034270872
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
348.85
ų
晶胞参数 a
9.7151
Å
晶胞参数 b
9.7151
Å
晶胞参数 c
8.7015
Å
α 角
77.07
°
β 角
102.93
°
γ 角
154.12
°

组成

元素组成（原子分数）
组成信息
化学式
Er6Sb5Te
Er
6.00 · 50.0%
Sb
5.00 · 41.7%
Te
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0057
eV/atom
形成能
-1.1467
eV/atom
校正后总能量
-64.8907
eV
原始总能量
-64.8907
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.5730
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_264_spg12

分解产物

Er6Sb5Te

计算时间

2025-01-06 22:54:50

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: agm034270872).

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 agm034270872
data_agm034270872
_cell_length_a     9.71508
_cell_length_b     9.71508
_cell_length_c     8.70152
_cell_angle_alpha  77.06980
_cell_angle_beta   102.93020
_cell_angle_gamma  154.12423
_cell_volume       348.84673
_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
  Er1 Er 0.66970 0.33030 0.58529 1.00000
  Er2 Er 0.33301 0.66699 0.91647 1.00000
  Er3 Er 0.33030 0.66970 0.41471 1.00000
  Er4 Er 0.99938 0.00062 0.24223 1.00000
  Er5 Er 0.00062 0.99938 0.75777 1.00000
  Er6 Er 0.66699 0.33301 0.08353 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.16496 0.83504 0.33365 1.00000
  Sb3 Sb 0.83504 0.16496 0.66635 1.00000
  Sb4 Sb 0.16644 0.83356 0.83250 1.00000
  Sb5 Sb 0.83356 0.16644 0.16750 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
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