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CaLaYBiO7

Alexandria ALEX

Alex-ID: agm011236626 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
CaLaYBiO7
Alex-ID
agm011236626
元素数
5
位点数
22
空间群
Imma (#74)
晶系
orthorhombic
体积
340.40
ų
晶胞参数 a
7.8313
Å
晶胞参数 b
7.8313
Å
晶胞参数 c
7.8313
Å
α 角
120.50
°
β 角
119.17
°
γ 角
90.29
°

组成

元素组成（原子分数）
组成信息
化学式
CaLaYBiO7
Ca
2.00 · 9.1%
La
2.00 · 9.1%
Y
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0952
eV/atom
形成能
-2.8185
eV/atom
校正后总能量
-165.9698
eV
原始总能量
-156.1377
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0144
eV
费米能级态密度
13.8069
总磁矩
2.1308
μB

其他信息

原型 ID

ABCDE7_8_spg74

分解产物

YO2 La2YBiO7 Y3BiO7 CaO8 Ca4Bi2O9

计算时间

2024-07-12 19:54:51.385324

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: agm011236626).

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 agm011236626
data_agm011236626
_cell_length_a     7.83133
_cell_length_b     7.83133
_cell_length_c     7.83133
_cell_angle_alpha  120.50372
_cell_angle_beta   119.16790
_cell_angle_gamma  90.28849
_cell_volume       340.39967
_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 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  La1 La 0.50000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.38059 0.63059 0.75000 1.00000
  O2 O 0.61941 0.36941 0.25000 1.00000
  O3 O 0.32805 0.07805 0.25000 1.00000
  O4 O 0.89782 0.64782 0.25000 1.00000
  O5 O 0.90128 0.07538 0.23015 1.00000
  O6 O 0.34524 0.67113 0.26985 1.00000
  O7 O 0.90128 0.67113 0.82589 1.00000
  O8 O 0.34524 0.07538 0.67411 1.00000
  O9 O 0.67195 0.92195 0.75000 1.00000
  O10 O 0.10218 0.35218 0.75000 1.00000
  O11 O 0.09872 0.92462 0.76985 1.00000
  O12 O 0.65476 0.32887 0.73015 1.00000
  O13 O 0.09872 0.32887 0.17411 1.00000
  O14 O 0.65476 0.92462 0.32589 1.00000
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