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CaSmMnBiO7

Alexandria ALEX

Alex-ID: agm011265833 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
CaSmMnBiO7
Alex-ID
agm011265833
元素数
5
位点数
22
空间群
Imma (#74)
晶系
orthorhombic
体积
292.26
ų
晶胞参数 a
7.4522
Å
晶胞参数 b
7.4522
Å
晶胞参数 c
7.4522
Å
α 角
120.30
°
β 角
119.87
°
γ 角
89.85
°

组成

元素组成（原子分数）
组成信息
化学式
CaSmMnBiO7
Ca
2.00 · 9.1%
Sm
2.00 · 9.1%
Mn
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
0.0233
eV/atom
形成能
-2.4682
eV/atom
校正后总能量
-163.2667
eV
原始总能量
-150.0730
eV

电子结构

间接带隙
0.5583
eV
直接带隙
0.6524
eV
费米能级态密度
-0.1789
总磁矩
5.9852
μB

其他信息

原型 ID

ABCDE7_8_spg74

分解产物

Sm3BiO7 SmBiO4 Ca4Bi2O9 Ca2Mn3O8

计算时间

2024-04-23 15:02:05.888802

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: agm011265833).

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 agm011265833
data_agm011265833
_cell_length_a     7.45220
_cell_length_b     7.45220
_cell_length_c     7.45220
_cell_angle_alpha  120.30437
_cell_angle_beta   119.86705
_cell_angle_gamma  89.85203
_cell_volume       292.25719
_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 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  O1 O 0.37538 0.12538 0.25000 1.00000
  O2 O 0.62462 0.87462 0.75000 1.00000
  O3 O 0.34844 0.59844 0.75000 1.00000
  O4 O 0.94223 0.19223 0.75000 1.00000
  O5 O 0.92423 0.58718 0.76880 1.00000
  O6 O 0.31838 0.15543 0.73120 1.00000
  O7 O 0.92423 0.15543 0.33705 1.00000
  O8 O 0.31838 0.58718 0.16295 1.00000
  O9 O 0.65156 0.40156 0.25000 1.00000
  O10 O 0.05777 0.80777 0.25000 1.00000
  O11 O 0.07577 0.41282 0.23120 1.00000
  O12 O 0.68162 0.84457 0.26880 1.00000
  O13 O 0.07577 0.84457 0.66295 1.00000
  O14 O 0.68162 0.41282 0.83705 1.00000
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