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Pa3B2Ru7

Alexandria ALEX

Alex-ID: agm025963003 · 空间群: C2/m (#12)

基础信息

化学式
Pa3B2Ru7
Alex-ID
agm025963003
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
186.99
ų
晶胞参数 a
5.3782
Å
晶胞参数 b
5.3782
Å
晶胞参数 c
8.2413
Å
α 角
67.51
°
β 角
112.49
°
γ 角
118.90
°

组成

元素组成(原子分数)
组成信息
化学式
Pa3B2Ru7
Pa
3.00 · 25.0%
B
2.00 · 16.7%
Ru
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1828
eV/atom
形成能
-0.4194
eV/atom
校正后总能量
-111.8146
eV
原始总能量
-111.8146
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.2238
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_91_spg166

分解产物

PaBRu3 PaRu

计算时间

2025-05-15 11:17:09

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: agm025963003).

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 agm025963003
data_agm025963003
_cell_length_a     5.37821
_cell_length_b     5.37821
_cell_length_c     8.24126
_cell_angle_alpha  67.51472
_cell_angle_beta   112.48528
_cell_angle_gamma  118.89887
_cell_volume       186.98669
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.14618 0.85382 0.42859 1.00000
  Pa3 Pa 0.85382 0.14618 0.57141 1.00000
  B1 B 0.34619 0.65381 0.00644 1.00000
  B2 B 0.65381 0.34619 0.99356 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.57865 0.92511 0.20091 1.00000
  Ru3 Ru 0.59054 0.40946 0.22918 1.00000
  Ru4 Ru 0.07489 0.42135 0.20091 1.00000
  Ru5 Ru 0.42135 0.07489 0.79909 1.00000
  Ru6 Ru 0.92511 0.57865 0.79909 1.00000
  Ru7 Ru 0.40946 0.59054 0.77082 1.00000
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