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BaPm2Br6

Alexandria ALEX

Alex-ID: agm005662673 · 空间群: C2/c (#15)

基础信息

化学式
BaPm2Br6
Alex-ID
agm005662673
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
594.73
ų
晶胞参数 a
6.9589
Å
晶胞参数 b
9.9228
Å
晶胞参数 c
9.9228
Å
α 角
65.77
°
β 角
75.08
°
γ 角
75.08
°

组成

元素组成(原子分数)
组成信息
化学式
BaPm2Br6
Ba
2.00 · 11.1%
Pm
4.00 · 22.2%
Br
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0815
eV/atom
形成能
-1.7891
eV/atom
校正后总能量
-75.1270
eV
原始总能量
-75.1270
eV

电子结构

间接带隙
0.1788
eV
直接带隙
0.2046
eV
费米能级态密度
2.5203
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1033_spg15

分解产物

PmBr2 BaBr2

计算时间

2023-07-06 12:26:17.312549

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: agm005662673).

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 agm005662673
data_agm005662673
_cell_length_a     6.95893
_cell_length_b     9.92284
_cell_length_c     9.92284
_cell_angle_alpha  65.76966
_cell_angle_beta   75.07689
_cell_angle_gamma  75.07689
_cell_volume       594.72681
_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
  Ba1 Ba 0.25000 0.30055 0.69945 1.00000
  Ba2 Ba 0.75000 0.69945 0.30055 1.00000
  Pm1 Pm 0.93832 0.78147 0.73825 1.00000
  Pm2 Pm 0.56168 0.26175 0.21853 1.00000
  Pm3 Pm 0.06168 0.21853 0.26175 1.00000
  Pm4 Pm 0.43832 0.73825 0.78147 1.00000
  Br1 Br 0.31336 0.66842 0.55078 1.00000
  Br2 Br 0.18664 0.44922 0.33158 1.00000
  Br3 Br 0.68664 0.33158 0.44922 1.00000
  Br4 Br 0.81336 0.55078 0.66842 1.00000
  Br5 Br 0.81295 0.95811 0.42139 1.00000
  Br6 Br 0.68705 0.57861 0.04189 1.00000
  Br7 Br 0.18705 0.04189 0.57861 1.00000
  Br8 Br 0.31295 0.42139 0.95811 1.00000
  Br9 Br 0.07163 0.81064 0.98670 1.00000
  Br10 Br 0.42837 0.01330 0.18936 1.00000
  Br11 Br 0.92837 0.18936 0.01330 1.00000
  Br12 Br 0.57163 0.98670 0.81064 1.00000
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