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BaPm2ReO8

Alexandria ALEX

Alex-ID: agm004905366 · 空间群: P-1 (#2)

基础信息

化学式
BaPm2ReO8
Alex-ID
agm004905366
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
166.37
ų
晶胞参数 a
5.2717
Å
晶胞参数 b
4.5781
Å
晶胞参数 c
7.2288
Å
α 角
72.63
°
β 角
90.74
°
γ 角
92.37
°

组成

元素组成(原子分数)
组成信息
化学式
BaPm2ReO8
Ba
1.00 · 8.3%
Pm
2.00 · 16.7%
Re
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1538
eV/atom
形成能
-2.9142
eV/atom
校正后总能量
-98.5086
eV
原始总能量
-92.8903
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
1.3428
总磁矩
0.2144
μB

其他信息

原型 ID

ABC2D8_384_spg10

分解产物

Ba5Re3O16 PmO2 Ba(ReO4)2 Pm2O3

计算时间

2023-01-01 22:25:18.922614

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: agm004905366).

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 agm004905366
data_agm004905366
_cell_length_a     5.27173
_cell_length_b     4.57805
_cell_length_c     7.22879
_cell_angle_alpha  72.63479
_cell_angle_beta   90.73658
_cell_angle_gamma  92.37421
_cell_volume       166.36694
_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 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.49605 0.39216 0.78513 1.00000
  Pm2 Pm 0.50395 0.60784 0.21487 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  O1 O 0.99861 0.66506 0.23584 1.00000
  O2 O 0.76345 0.78342 0.88937 1.00000
  O3 O 0.72233 0.15835 0.10213 1.00000
  O4 O 0.00139 0.33494 0.76416 1.00000
  O5 O 0.23655 0.21658 0.11063 1.00000
  O6 O 0.27767 0.84165 0.89787 1.00000
  O7 O 0.49677 0.75753 0.49233 1.00000
  O8 O 0.50323 0.24247 0.50767 1.00000
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