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InPRu

Alexandria ALEX

Alex-ID: agm002124192 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
InPRu
Alex-ID
agm002124192
元素数
3
位点数
12
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
205.49
ų
晶胞参数 a
3.0271
Å
晶胞参数 b
11.9997
Å
晶胞参数 c
5.6571
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
InPRu
In
4.00 · 33.3%
P
4.00 · 33.3%
Ru
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1530
eV/atom
形成能
-0.2302
eV/atom
校正后总能量
-72.5840
eV
原始总能量
-72.5839
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0272
eV
费米能级态密度
3.0673
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_6749_spg36

分解产物

PRu P2Ru In3Ru

计算时间

2021-11-12 23:36:41.225389

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: agm002124192).

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 agm002124192
data_agm002124192
_cell_length_a     3.02710
_cell_length_b     11.99966
_cell_length_c     5.65705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.48797
_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
  In1 In 0.00000 0.79354 0.00787 1.00000
  In2 In 0.00000 0.20646 0.50787 1.00000
  In3 In 0.50000 0.29354 0.00787 1.00000
  In4 In 0.50000 0.70646 0.50787 1.00000
  P1 P 0.00000 0.93634 0.65287 1.00000
  P2 P 0.00000 0.06366 0.15287 1.00000
  P3 P 0.50000 0.43634 0.65287 1.00000
  P4 P 0.50000 0.56366 0.15287 1.00000
  Ru1 Ru 0.00000 0.42807 0.32053 1.00000
  Ru2 Ru 0.00000 0.57193 0.82053 1.00000
  Ru3 Ru 0.50000 0.92807 0.32053 1.00000
  Ru4 Ru 0.50000 0.07193 0.82053 1.00000
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