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CaErB8

Alexandria ALEX

Alex-ID: agm024308461 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
CaErB8
Alex-ID
agm024308461
元素数
3
位点数
20
空间群
Cmmm (#65)
晶系
orthorhombic
体积
204.20
ų
晶胞参数 a
7.1151
Å
晶胞参数 b
7.1151
Å
晶胞参数 c
4.0336
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.37
°

组成

元素组成（原子分数）
组成信息
化学式
CaErB8
Ca
2.00 · 10.0%
Er
2.00 · 10.0%
B
16.00 · 80.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4896
eV/atom
校正后总能量
-129.7601
eV
原始总能量
-129.7601
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0767
eV
费米能级态密度
2.4022
总磁矩
0.0000
μB

其他信息

原型 ID

ABC8_15_spg65

分解产物

CaErB8

计算时间

2024-08-25 11:51:45.627000

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: agm024308461).

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 agm024308461
data_agm024308461
_cell_length_a     7.11510
_cell_length_b     7.11510
_cell_length_c     4.03364
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.37479
_cell_volume       204.19745
_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
  Ca1 Ca 0.68225 0.68225 0.50000 1.00000
  Ca2 Ca 0.31775 0.31775 0.50000 1.00000
  Er1 Er 0.81761 0.18239 0.50000 1.00000
  Er2 Er 0.18239 0.81761 0.50000 1.00000
  B1 B 0.50000 0.00000 0.29680 1.00000
  B2 B 0.00000 0.50000 0.29680 1.00000
  B3 B 0.50000 0.00000 0.70320 1.00000
  B4 B 0.00000 0.50000 0.70320 1.00000
  B5 B 0.46185 0.82358 0.00000 1.00000
  B6 B 0.53815 0.17642 0.00000 1.00000
  B7 B 0.03730 0.32461 0.00000 1.00000
  B8 B 0.96270 0.67539 0.00000 1.00000
  B9 B 0.32461 0.03730 0.00000 1.00000
  B10 B 0.67539 0.96270 0.00000 1.00000
  B11 B 0.82358 0.46185 0.00000 1.00000
  B12 B 0.17642 0.53815 0.00000 1.00000
  B13 B 0.91357 0.91357 0.00000 1.00000
  B14 B 0.08643 0.08643 0.00000 1.00000
  B15 B 0.58692 0.41308 0.00000 1.00000
  B16 B 0.41308 0.58692 0.00000 1.00000
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