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ThIrPd

Alexandria ALEX

Alex-ID: agm005643269 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
ThIrPd
Alex-ID
agm005643269
元素数
3
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
263.61
ų
晶胞参数 a
4.0347
Å
晶胞参数 b
8.3310
Å
晶胞参数 c
8.3310
Å
α 角
86.64
°
β 角
75.99
°
γ 角
75.99
°

组成

元素组成（原子分数）
组成信息
化学式
ThIrPd
Th
4.00 · 33.3%
Ir
4.00 · 33.3%
Pd
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.4880
eV/atom
形成能
-0.4316
eV/atom
校正后总能量
-91.0836
eV
原始总能量
-91.0836
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
6.2348
总磁矩
0.5501
μB

其他信息

原型 ID

ABC_753_spg139

分解产物

ThIr2 Th2IrPd5 ThIr

计算时间

2023-06-18 05:29:12.968660

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: agm005643269).

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 agm005643269
data_agm005643269
_cell_length_a     4.03465
_cell_length_b     8.33101
_cell_length_c     8.33101
_cell_angle_alpha  86.63853
_cell_angle_beta   75.98673
_cell_angle_gamma  75.98673
_cell_volume       263.60841
_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 0.28144 0.21856 0.21856 1.00000
  Th2 Th 0.71856 0.78144 0.78144 1.00000
  Th3 Th 0.50000 0.21856 0.78144 1.00000
  Th4 Th 0.50000 0.78144 0.21856 1.00000
  Ir1 Ir 0.19036 0.61928 1.00000 1.00000
  Ir2 Ir 0.80964 0.38072 0.00000 1.00000
  Ir3 Ir 0.80964 0.00000 0.38072 1.00000
  Ir4 Ir 0.19036 1.00000 0.61928 1.00000
  Pd1 Pd 0.61804 0.38196 0.38196 1.00000
  Pd2 Pd 0.38196 0.61804 0.61804 1.00000
  Pd3 Pd 0.00000 0.38196 0.61804 1.00000
  Pd4 Pd 1.00000 0.61804 0.38196 1.00000
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