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Th3Mg3Ir8

Alexandria ALEX

Alex-ID: agm008467136 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Th3Mg3Ir8
Alex-ID
agm008467136
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
273.18
ų
晶胞参数 a
8.0746
Å
晶胞参数 b
8.0746
Å
晶胞参数 c
9.0878
Å
α 角
59.25
°
β 角
59.25
°
γ 角
33.03
°

组成

元素组成（原子分数）
组成信息
化学式
Th3Mg3Ir8
Th
3.00 · 21.4%
Mg
3.00 · 21.4%
Ir
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1542
eV/atom
形成能
-0.4988
eV/atom
校正后总能量
-104.9219
eV
原始总能量
-104.9219
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0747
eV
费米能级态密度
9.1555
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_40_spg12

分解产物

Th3MgIr8 Mg3Ir ThIr

计算时间

2024-03-17 09:19:54.887181

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: agm008467136).

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 agm008467136
data_agm008467136
_cell_length_a     8.07458
_cell_length_b     8.07458
_cell_length_c     9.08784
_cell_angle_alpha  59.24659
_cell_angle_beta   59.24659
_cell_angle_gamma  33.02708
_cell_volume       273.17708
_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 0.31672 0.31672 0.66495 1.00000
  Th2 Th 0.68328 0.68328 0.33505 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.68329 0.68329 0.96704 1.00000
  Mg3 Mg 0.31671 0.31671 0.03296 1.00000
  Ir1 Ir 0.10718 0.10718 0.63686 1.00000
  Ir2 Ir 0.89282 0.89282 0.36314 1.00000
  Ir3 Ir 0.88980 0.88980 0.84301 1.00000
  Ir4 Ir 0.11020 0.11020 0.15699 1.00000
  Ir5 Ir 0.49794 0.49794 0.28360 1.00000
  Ir6 Ir 0.50206 0.50206 0.71640 1.00000
  Ir7 Ir 0.30122 0.30122 0.35502 1.00000
  Ir8 Ir 0.69878 0.69878 0.64498 1.00000
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