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Ba2PmScO6

Alexandria ALEX

Alex-ID: agm004940985 · 空间群: Fm-3m (#225)

基础信息

化学式
Ba2PmScO6
Alex-ID
agm004940985
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
168.67
ų
晶胞参数 a
6.2027
Å
晶胞参数 b
6.2029
Å
晶胞参数 c
6.2010
Å
α 角
59.99
°
β 角
59.99
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2PmScO6
Ba
2.00 · 20.0%
Pm
1.00 · 10.0%
Sc
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1295
eV/atom
形成能
-3.0789
eV/atom
校正后总能量
-75.4660
eV
原始总能量
-71.2522
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
8.0639
总磁矩
2.0634
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

BaO3 Ba3Sc2O6 Pm2O3

计算时间

2023-01-15 03:54:25.286659

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: agm004940985).

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 agm004940985
data_agm004940985
_cell_length_a     6.20273
_cell_length_b     6.20290
_cell_length_c     6.20097
_cell_angle_alpha  59.99092
_cell_angle_beta   59.99203
_cell_angle_gamma  89.99455
_cell_volume       168.66741
_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 0.24998 0.75003 0.50000 1.00000
  Ba2 Ba 0.75002 0.24997 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  O1 O 0.23859 0.76141 1.00000 1.00000
  O2 O 0.76141 0.76141 0.99999 1.00000
  O3 O 0.23875 0.23875 0.52231 1.00000
  O4 O 0.76141 0.23859 0.00000 1.00000
  O5 O 0.23859 0.23859 0.00001 1.00000
  O6 O 0.76125 0.76125 0.47769 1.00000
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