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Er3Sb2Te

Alexandria ALEX

Alex-ID: agm030474137 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Er3Sb2Te
Alex-ID
agm030474137
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
347.86
ų
晶胞参数 a
9.7099
Å
晶胞参数 b
9.7099
Å
晶胞参数 c
8.6903
Å
α 角
77.08
°
β 角
102.92
°
γ 角
154.14
°

组成

元素组成（原子分数）
组成信息
化学式
Er3Sb2Te
Er
6.00 · 50.0%
Sb
4.00 · 33.3%
Te
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0047
eV/atom
形成能
-1.1840
eV/atom
校正后总能量
-64.3580
eV
原始总能量
-64.3580
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0193
eV
费米能级态密度
2.8020
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_937_spg74

分解产物

Er3Sb2Te

计算时间

2024-12-04 09:46:43

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: agm030474137).

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 agm030474137
data_agm030474137
_cell_length_a     9.70990
_cell_length_b     9.70990
_cell_length_c     8.69030
_cell_angle_alpha  77.08335
_cell_angle_beta   102.91665
_cell_angle_gamma  154.13870
_cell_volume       347.86470
_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 0.33435 0.66565 0.92441 1.00000
  Er2 Er 0.66362 0.33638 0.58984 1.00000
  Er3 Er 0.66565 0.33435 0.07559 1.00000
  Er4 Er 0.99732 0.00268 0.24786 1.00000
  Er5 Er 0.00268 0.99732 0.75214 1.00000
  Er6 Er 0.33638 0.66362 0.41016 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.83157 0.16843 0.16645 1.00000
  Sb3 Sb 0.16843 0.83157 0.83355 1.00000
  Sb4 Sb 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.83282 0.16718 0.66511 1.00000
  Te2 Te 0.16718 0.83282 0.33489 1.00000
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