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CaBiCO4F

Alexandria ALEX

Alex-ID: agm005287665 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
CaBiCO4F
Alex-ID
agm005287665
元素数
5
位点数
16
空间群
Pmmn (#59)
晶系
orthorhombic
体积
211.43
ų
晶胞参数 a
3.4735
Å
晶胞参数 b
4.5550
Å
晶胞参数 c
13.3631
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CaBiCO4F
Ca
2.00 · 12.5%
Bi
2.00 · 12.5%
C
2.00 · 12.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.1300
eV/atom
形成能
-2.4022
eV/atom
校正后总能量
-111.1554
eV
原始总能量
-105.5370
eV

电子结构

间接带隙
1.0115
eV
直接带隙
1.0195
eV
费米能级态密度
-0.0430
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE4_32_spg59

分解产物

Bi2CO5 CaCO3 CaF2

计算时间

2023-05-07 02:04:50.969921

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: agm005287665).

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 agm005287665
data_agm005287665
_cell_length_a     3.47354
_cell_length_b     4.55503
_cell_length_c     13.36313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.43268
_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 0.50000 0.50000 0.40511 1.00000
  Ca2 Ca 0.00000 0.00000 0.59489 1.00000
  Bi1 Bi 0.00000 0.00000 0.90373 1.00000
  Bi2 Bi 0.50000 0.50000 0.09627 1.00000
  C1 C 0.00000 0.00000 0.26169 1.00000
  C2 C 0.50000 0.50000 0.73831 1.00000
  O1 O 0.50000 0.74469 0.69214 1.00000
  O2 O 0.00000 0.75531 0.30786 1.00000
  O3 O 0.00000 0.00000 0.16239 1.00000
  O4 O 0.50000 0.50000 0.83761 1.00000
  O5 O 0.50000 0.25531 0.69214 1.00000
  O6 O 0.00000 0.24469 0.30786 1.00000
  O7 O 0.50000 0.00000 0.00618 1.00000
  O8 O 0.00000 0.50000 0.99382 1.00000
  F1 F 0.50000 0.00000 0.48117 1.00000
  F2 F 0.00000 0.50000 0.51883 1.00000
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