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Er7(SbP)2

Alexandria ALEX

Alex-ID: agm008286643 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
Er7(SbP)2
Alex-ID
agm008286643
元素数
3
位点数
11
空间群
Imm2 (#44)
晶系
orthorhombic
体积
283.32
ų
晶胞参数 a
9.0387
Å
晶胞参数 b
9.0387
Å
晶胞参数 c
9.0387
Å
α 角
154.38
°
β 角
116.31
°
γ 角
69.82
°

组成

元素组成（原子分数）
组成信息
化学式
Er7(SbP)2
Er
7.00 · 63.6%
Sb
2.00 · 18.2%
P
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1347
eV/atom
形成能
-0.8918
eV/atom
校正后总能量
-60.8143
eV
原始总能量
-60.8143
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
10.0350
总磁矩
-0.0006
μB

其他信息

原型 ID

A2B2C7_263_spg44

分解产物

Er6SbP4 Er5Sb3 Er

计算时间

2024-06-01 07:06:45.294254

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: agm008286643).

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 agm008286643
data_agm008286643
_cell_length_a     9.03874
_cell_length_b     9.03874
_cell_length_c     9.03874
_cell_angle_alpha  154.38371
_cell_angle_beta   116.31054
_cell_angle_gamma  69.82152
_cell_volume       283.32268
_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 0.21151 0.31252 0.89898 1.00000
  Er2 Er 0.60953 0.35449 0.25504 1.00000
  Er3 Er 0.51756 0.00000 0.51756 1.00000
  Er4 Er 0.23365 0.12432 0.10932 1.00000
  Er5 Er 0.98500 0.87568 0.10932 1.00000
  Er6 Er 0.58646 0.68748 0.89898 1.00000
  Er7 Er 0.90055 0.64551 0.25504 1.00000
  Sb1 Sb 0.26209 0.50000 0.76209 1.00000
  Sb2 Sb 0.85229 0.00000 0.85229 1.00000
  P1 P 0.84102 0.24340 0.59762 1.00000
  P2 P 0.35422 0.75660 0.59762 1.00000
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