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CaBi2PtO6

Alexandria ALEX

Alex-ID: agm004947876 · 空间群: R3 (#146)

基础信息

化学式
CaBi2PtO6
Alex-ID
agm004947876
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
146.65
ų
晶胞参数 a
5.8485
Å
晶胞参数 b
5.8486
Å
晶胞参数 c
5.9932
Å
α 角
60.79
°
β 角
60.79
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
CaBi2PtO6
Ca
1.00 · 10.0%
Bi
2.00 · 20.0%
Pt
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0513
eV/atom
形成能
-1.7816
eV/atom
校正后总能量
-63.4177
eV
原始总能量
-59.2040
eV

电子结构

间接带隙
1.4748
eV
直接带隙
1.5354
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

CaBiPt2O7 Ca(BiO2)2 Bi2O3 Pt

计算时间

2022-07-29 10:27:06.166719

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: agm004947876).

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 agm004947876
data_agm004947876
_cell_length_a     5.84847
_cell_length_b     5.84859
_cell_length_c     5.99324
_cell_angle_alpha  60.78608
_cell_angle_beta   60.79115
_cell_angle_gamma  59.98849
_cell_volume       146.64825
_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 0.80716 0.80725 0.57835 1.00000
  Bi1 Bi 0.53147 0.53167 0.40533 1.00000
  Bi2 Bi 0.02420 0.02428 0.92717 1.00000
  Pt1 Pt 0.32169 0.32165 0.03497 1.00000
  O1 O 0.58895 0.17910 0.24812 1.00000
  O2 O 0.17911 0.98379 0.24820 1.00000
  O3 O 0.98385 0.58906 0.24805 1.00000
  O4 O 0.44867 0.65225 0.77492 1.00000
  O5 O 0.65235 0.12389 0.77515 1.00000
  O6 O 0.12413 0.44866 0.77493 1.00000
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