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Th3Ir4

Alexandria ALEX

Alex-ID: agm007948889 · 空间群: Cmcm (#63)

基础信息

化学式
Th3Ir4
Alex-ID
agm007948889
元素数
2
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
310.58
ų
晶胞参数 a
5.7294
Å
晶胞参数 b
5.7294
Å
晶胞参数 c
14.5701
Å
α 角
90.00
°
β 角
90.00
°
γ 角
139.51
°

组成

元素组成(原子分数)
组成信息
化学式
Th3Ir4
Th
6.00 · 42.9%
Ir
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1227
eV/atom
形成能
-0.8022
eV/atom
校正后总能量
-126.6527
eV
原始总能量
-126.6527
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
16.4383
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_401_spg12

分解产物

ThIr2 ThIr

计算时间

2024-05-04 07:08:52.080176

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: agm007948889).

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 agm007948889
data_agm007948889
_cell_length_a     5.72944
_cell_length_b     5.72944
_cell_length_c     14.57011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.50585
_cell_volume       310.58491
_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 0.84670 0.15330 0.59611 1.00000
  Th2 Th 0.15330 0.84670 0.40389 1.00000
  Th3 Th 0.84670 0.15330 0.90389 1.00000
  Th4 Th 0.15330 0.84670 0.09611 1.00000
  Th5 Th 0.57207 0.42793 0.75000 1.00000
  Th6 Th 0.42793 0.57207 0.25000 1.00000
  Ir1 Ir 0.30665 0.69335 0.75000 1.00000
  Ir2 Ir 0.69335 0.30665 0.25000 1.00000
  Ir3 Ir 0.12764 0.87236 0.60745 1.00000
  Ir4 Ir 0.50000 0.50000 0.50000 1.00000
  Ir5 Ir 0.12764 0.87236 0.89255 1.00000
  Ir6 Ir 0.87236 0.12764 0.39255 1.00000
  Ir7 Ir 0.50000 0.50000 0.00000 1.00000
  Ir8 Ir 0.87236 0.12764 0.10745 1.00000
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