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Th3Ga6Ir5

Alexandria ALEX

Alex-ID: agm005709591 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
Th3Ga6Ir5
Alex-ID
agm005709591
元素数
3
位点数
28
空间群
Pmmn (#59)
晶系
orthorhombic
体积
525.72
ų
晶胞参数 a
4.2371
Å
晶胞参数 b
9.5850
Å
晶胞参数 c
12.9448
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
Th3Ga6Ir5
Th
6.00 · 21.4%
Ga
12.00 · 42.9%
Ir
10.00 · 35.7%

能量与稳定性

凸包上方能量
0.0355
eV/atom
形成能
-0.7538
eV/atom
校正后总能量
-190.6016
eV
原始总能量
-190.6016
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
16.0470
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C6_16_spg59

分解产物

Th2Ga3Ir4 Th2Ga5Ir3 ThGaIr

计算时间

2023-06-30 09:36:14.728966

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: agm005709591).

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 agm005709591
data_agm005709591
_cell_length_a     4.23711
_cell_length_b     9.58500
_cell_length_c     12.94480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       525.72350
_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 0.00000 0.24856 0.69666 1.00000
  Th2 Th 0.50000 0.75144 0.19666 1.00000
  Th3 Th 0.50000 0.75144 0.80334 1.00000
  Th4 Th 0.00000 0.26681 0.00000 1.00000
  Th5 Th 0.50000 0.73319 0.50000 1.00000
  Th6 Th 0.00000 0.24856 0.30334 1.00000
  Ga1 Ga 0.00000 0.98389 0.84950 1.00000
  Ga2 Ga 0.50000 0.01611 0.65050 1.00000
  Ga3 Ga 0.50000 0.41562 0.81936 1.00000
  Ga4 Ga 0.50000 0.58107 0.00000 1.00000
  Ga5 Ga 0.00000 0.41893 0.50000 1.00000
  Ga6 Ga 0.00000 0.58438 0.68064 1.00000
  Ga7 Ga 0.00000 0.58438 0.31936 1.00000
  Ga8 Ga 0.50000 0.96570 0.00000 1.00000
  Ga9 Ga 0.00000 0.98389 0.15050 1.00000
  Ga10 Ga 0.50000 0.41562 0.18064 1.00000
  Ga11 Ga 0.00000 0.03430 0.50000 1.00000
  Ga12 Ga 0.50000 0.01611 0.34950 1.00000
  Ir1 Ir 0.00000 0.54351 0.88828 1.00000
  Ir2 Ir 0.00000 0.85892 0.65546 1.00000
  Ir3 Ir 0.00000 0.79696 0.00000 1.00000
  Ir4 Ir 0.50000 0.45649 0.61172 1.00000
  Ir5 Ir 0.50000 0.20304 0.50000 1.00000
  Ir6 Ir 0.00000 0.54351 0.11172 1.00000
  Ir7 Ir 0.50000 0.45649 0.38828 1.00000
  Ir8 Ir 0.00000 0.85892 0.34454 1.00000
  Ir9 Ir 0.50000 0.14108 0.84454 1.00000
  Ir10 Ir 0.50000 0.14108 0.15546 1.00000
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