导航

HEAS Data Platform · 材料科学计算数据库

Ba(PRu)3

Alexandria ALEX

Alex-ID: agm005994691 · 空间群: C2/m (#12)

基础信息

化学式
Ba(PRu)3
Alex-ID
agm005994691
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
273.42
ų
晶胞参数 a
4.0186
Å
晶胞参数 b
6.8619
Å
晶胞参数 c
10.6468
Å
α 角
79.91
°
β 角
79.12
°
γ 角
72.97
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(PRu)3
Ba
2.00 · 14.3%
P
6.00 · 42.9%
Ru
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1363
eV/atom
形成能
-0.6971
eV/atom
校正后总能量
-101.7197
eV
原始总能量
-101.7197
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0205
eV
费米能级态密度
7.4770
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_32_spg12

分解产物

PRu Ba(PRu)2

计算时间

2023-08-06 13:30:57.856252

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: agm005994691).

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 agm005994691
data_agm005994691
_cell_length_a     4.01864
_cell_length_b     6.86190
_cell_length_c     10.64677
_cell_angle_alpha  79.90708
_cell_angle_beta   79.12159
_cell_angle_gamma  72.97300
_cell_volume       273.41662
_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 0.37313 0.56160 0.69214 1.00000
  Ba2 Ba 0.62687 0.43840 0.30786 1.00000
  P1 P 0.11796 0.21103 0.55304 1.00000
  P2 P 0.88204 0.78897 0.44696 1.00000
  P3 P 0.37858 0.05934 0.18351 1.00000
  P4 P 0.62142 0.94066 0.81649 1.00000
  P5 P 0.87975 0.30013 0.94037 1.00000
  P6 P 0.12025 0.69987 0.05963 1.00000
  Ru1 Ru 0.31181 0.96968 0.40669 1.00000
  Ru2 Ru 0.68819 0.03032 0.59331 1.00000
  Ru3 Ru 0.30440 0.35281 0.03839 1.00000
  Ru4 Ru 0.69560 0.64719 0.96161 1.00000
  Ru5 Ru 0.94064 0.89211 0.22660 1.00000
  Ru6 Ru 0.05936 0.10789 0.77340 1.00000
获取直接链接