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Th3InRu2

Alexandria ALEX

Alex-ID: agm003430331 · 空间群: C2/m (#12)

基础信息

化学式
Th3InRu2
Alex-ID
agm003430331
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
326.77
ų
晶胞参数 a
3.7014
Å
晶胞参数 b
8.5478
Å
晶胞参数 c
10.5640
Å
α 角
96.67
°
β 角
100.09
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th3InRu2
Th
6.00 · 50.0%
In
2.00 · 16.7%
Ru
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.4372
eV/atom
形成能
-0.0284
eV/atom
校正后总能量
-87.5176
eV
原始总能量
-87.5176
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0230
eV
费米能级态密度
14.4541
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C3_1035_spg12

分解产物

Th11In9Ru4 Th7Ru3 ThRu

计算时间

2022-02-14 02:36:09.383119

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: agm003430331).

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 agm003430331
data_agm003430331
_cell_length_a     3.70141
_cell_length_b     8.54775
_cell_length_c     10.56404
_cell_angle_alpha  96.66701
_cell_angle_beta   100.08966
_cell_angle_gamma  90.00000
_cell_volume       326.76796
_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
  Th1 Th 0.27984 0.25946 0.55968 1.00000
  Th2 Th 0.06829 0.79503 0.13658 1.00000
  Th3 Th 0.42314 0.59796 0.84629 1.00000
  Th4 Th 0.72016 0.74054 0.44032 1.00000
  Th5 Th 0.57686 0.40204 0.15371 1.00000
  Th6 Th 0.93171 0.20497 0.86342 1.00000
  In1 In 0.35072 0.91544 0.70144 1.00000
  In2 In 0.64928 0.08456 0.29856 1.00000
  Ru1 Ru 0.28791 0.60619 0.57582 1.00000
  Ru2 Ru 0.71209 0.39381 0.42418 1.00000
  Ru3 Ru 0.95362 0.85091 0.90725 1.00000
  Ru4 Ru 0.04638 0.14909 0.09275 1.00000
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