Er3BiSb2

Alexandria ALEX

Alex-ID: agm005656016 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Er3BiSb2

Alex-ID

agm005656016

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

178.44

Å³

晶胞参数 a

4.3799

晶胞参数 b

6.1941

晶胞参数 c

7.5927

α 角

114.07

β 角

106.76

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Er3BiSb2

3.00 · 50.0%

1.00 · 16.7%

2.00 · 33.3%

能量与稳定性

凸包上方能量

0.0034

eV/atom

形成能

-0.9988

eV/atom

校正后总能量

-31.8071

原始总能量

-31.8071

电子结构

间接带隙

0.0000

直接带隙

0.2505

费米能级态密度

1.2330

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_873_spg71

分解产物

Er3BiSb2

计算时间

2023-08-24 16:50:37.921775

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: agm005656016).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005656016
data_agm005656016
_cell_length_a     4.37993
_cell_length_b     6.19412
_cell_length_c     7.59274
_cell_angle_alpha  114.07286
_cell_angle_beta   106.76391
_cell_angle_gamma  90.00000
_cell_volume       178.44307
_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 0.82920 0.32920 0.15840 1.00000
  Er2 Er 0.17080 0.67080 0.84160 1.00000
  Er3 Er 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.83457 0.83457 0.16913 1.00000
  Sb2 Sb 0.16543 0.16543 0.83087 1.00000

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