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BaPrI4

Alexandria ALEX

Alex-ID: agm002154584 · 空间群: C2/c (#15)

基础信息

化学式
BaPrI4
Alex-ID
agm002154584
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
503.88
ų
晶胞参数 a
7.4761
Å
晶胞参数 b
8.9944
Å
晶胞参数 c
9.2699
Å
α 角
113.74
°
β 角
107.70
°
γ 角
101.81
°

组成

元素组成(原子分数)
组成信息
化学式
BaPrI4
Pr
2.00 · 16.7%
I
8.00 · 66.7%
Ba
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0188
eV/atom
形成能
-1.5423
eV/atom
校正后总能量
-44.3224
eV
原始总能量
-44.3224
eV

电子结构

间接带隙
0.4197
eV
直接带隙
0.4795
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_167_spg15

分解产物

PrI2 BaI2

计算时间

2018-06-13 05:05:45

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: agm002154584).

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 agm002154584
data_agm002154584
_cell_length_a     7.47614
_cell_length_b     8.99439
_cell_length_c     9.26990
_cell_angle_alpha  113.74403
_cell_angle_beta   107.69643
_cell_angle_gamma  101.81319
_cell_volume       503.88336
_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
  Pr1 Pr 0.25212 0.00212 0.00425 1.00000
  Pr2 Pr 0.74788 0.99788 0.99575 1.00000
  I1 I 0.01295 0.23098 0.87501 1.00000
  I2 I 0.36204 0.64402 0.87506 1.00000
  I3 I 0.98705 0.76902 0.12499 1.00000
  I4 I 0.63796 0.35598 0.12494 1.00000
  I5 I 0.35691 0.94242 0.65493 1.00000
  I6 I 0.79801 0.71242 0.65496 1.00000
  I7 I 0.64309 0.05758 0.34507 1.00000
  I8 I 0.20199 0.28758 0.34504 1.00000
  Ba1 Ba 0.38510 0.63502 0.26999 1.00000
  Ba2 Ba 0.61490 0.36498 0.73001 1.00000
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