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CsBaPaO4

Alexandria ALEX

Alex-ID: agm066490290 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
CsBaPaO4
Alex-ID
agm066490290
元素数
4
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
325.67
ų
晶胞参数 a
7.7526
Å
晶胞参数 b
7.7526
Å
晶胞参数 c
7.7526
Å
α 角
124.10
°
β 角
116.74
°
γ 角
89.40
°

组成

元素组成（原子分数）
组成信息
化学式
CsBaPaO4
Cs
2.00 · 14.3%
Ba
2.00 · 14.3%
Pa
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0531
eV/atom
形成能
-3.3385
eV/atom
校正后总能量
-110.9607
eV
原始总能量
-105.3424
eV

电子结构

间接带隙
3.0077
eV
直接带隙
3.0077
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_9_spg74

分解产物

Cs2BaPa2O7 CsBa2PaO5

计算时间

2024-10-31 14:51:24.318004

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: agm066490290).

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 agm066490290
data_agm066490290
_cell_length_a     7.75259
_cell_length_b     7.75259
_cell_length_c     7.75259
_cell_angle_alpha  124.09561
_cell_angle_beta   116.74043
_cell_angle_gamma  89.39695
_cell_volume       325.66609
_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
  Cs1 Cs 0.62548 0.37548 0.25000 1.00000
  Cs2 Cs 0.37452 0.62452 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  O1 O 0.81038 0.28963 0.97925 1.00000
  O2 O 0.16399 0.24324 0.92075 1.00000
  O3 O 0.82250 0.24324 0.57925 1.00000
  O4 O 0.81038 0.83113 0.52075 1.00000
  O5 O 0.18962 0.16887 0.47925 1.00000
  O6 O 0.83601 0.75676 0.07925 1.00000
  O7 O 0.17750 0.75676 0.42075 1.00000
  O8 O 0.18962 0.71037 0.02075 1.00000
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