Th(BIr)4

Alexandria ALEX

Alex-ID: agm013894715 · 空间群: I4_1/acd (#142)

Alexandria Database API

基础信息

化学式

Th(BIr)4

Alex-ID

agm013894715

元素数

位点数

空间群

I4_1/acd (#142)

晶系

tetragonal

体积

450.59

Å³

晶胞参数 a

9.4022

晶胞参数 b

9.4022

晶胞参数 c

9.4022

α 角

131.95

β 角

131.95

γ 角

70.31

组成

元素组成（原子分数）

组成信息

化学式

Th(BIr)4

4.00 · 11.1%

16.00 · 44.4%

能量与稳定性

凸包上方能量

0.0842

eV/atom

形成能

-0.4872

eV/atom

校正后总能量

-295.8423

原始总能量

-295.8423

电子结构

间接带隙

0.0000

直接带隙

0.0266

费米能级态密度

18.4228

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C4_52_spg142

分解产物

Th2B10Ir BIr Th2(B2Ir3)3

计算时间

2025-02-22 19:06:30

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: agm013894715).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm013894715
data_agm013894715
_cell_length_a     9.40218
_cell_length_b     9.40218
_cell_length_c     9.40218
_cell_angle_alpha  131.94855
_cell_angle_beta   131.94855
_cell_angle_gamma  70.31030
_cell_volume       450.59433
_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 0.25000 0.25000 0.00000 1.00000
  Th2 Th 0.75000 0.75000 0.00000 1.00000
  Th3 Th 0.50000 0.00000 0.50000 1.00000
  Th4 Th 0.00000 0.50000 0.50000 1.00000
  B1 B 0.25035 0.57018 0.98459 1.00000
  B2 B 0.08559 0.07018 0.31982 1.00000
  B3 B 0.82018 0.00035 0.48459 1.00000
  B4 B 0.01576 0.50035 0.18018 1.00000
  B5 B 0.49965 0.67982 0.51541 1.00000
  B6 B 0.66441 0.17982 0.18018 1.00000
  B7 B 0.92982 0.24965 0.01541 1.00000
  B8 B 0.73424 0.74965 0.31982 1.00000
  B9 B 0.75035 0.76576 0.68018 1.00000
  B10 B 0.58559 0.26576 0.01541 1.00000
  B11 B 0.32018 0.83559 0.81982 1.00000
  B12 B 0.51576 0.33559 0.51541 1.00000
  B13 B 0.99965 0.48424 0.81982 1.00000
  B14 B 0.16441 0.98424 0.48459 1.00000
  B15 B 0.42982 0.41441 0.68018 1.00000
  B16 B 0.23424 0.91441 0.98459 1.00000
  Ir1 Ir 0.19062 0.67003 0.23281 1.00000
  Ir2 Ir 0.93722 0.17003 0.47940 1.00000
  Ir3 Ir 0.92003 0.94062 0.73281 1.00000
  Ir4 Ir 0.70782 0.44062 0.02060 1.00000
  Ir5 Ir 0.55938 0.57997 0.26719 1.00000
  Ir6 Ir 0.81278 0.07997 0.02060 1.00000
  Ir7 Ir 0.82997 0.30938 0.76719 1.00000
  Ir8 Ir 0.04218 0.80938 0.47940 1.00000
  Ir9 Ir 0.69062 0.45782 0.52060 1.00000
  Ir10 Ir 0.43722 0.95782 0.76719 1.00000
  Ir11 Ir 0.42003 0.68722 0.97940 1.00000
  Ir12 Ir 0.20782 0.18722 0.26719 1.00000
  Ir13 Ir 0.05938 0.79218 0.97940 1.00000
  Ir14 Ir 0.31278 0.29218 0.73281 1.00000
  Ir15 Ir 0.32997 0.56278 0.52060 1.00000
  Ir16 Ir 0.54218 0.06278 0.23281 1.00000

获取直接链接