Th6Te3IrRh2

Alexandria ALEX

Alex-ID: agm032308057 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Th6Te3IrRh2

Alex-ID

agm032308057

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

351.92

Å³

晶胞参数 a

10.0296

晶胞参数 b

10.0296

晶胞参数 c

9.0899

α 角

70.93

β 角

109.07

γ 角

155.90

组成

元素组成（原子分数）

组成信息

化学式

Th6Te3IrRh2

6.00 · 50.0%

3.00 · 25.0%

1.00 · 8.3%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0040

eV/atom

形成能

-1.0698

eV/atom

校正后总能量

-90.3604

原始总能量

-90.3604

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.9077

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Th8Te4IrRh3 Th8Te4Ir3Rh

计算时间

2025-02-06 11:11:47

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: agm032308057).

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 agm032308057
data_agm032308057
_cell_length_a     10.02963
_cell_length_b     10.02963
_cell_length_c     9.08986
_cell_angle_alpha  70.92728
_cell_angle_beta   109.07272
_cell_angle_gamma  155.89924
_cell_volume       351.92113
_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 0.34359 0.65641 0.88957 1.00000
  Th2 Th 0.67672 0.32328 0.55677 1.00000
  Th3 Th 0.65641 0.34359 0.11043 1.00000
  Th4 Th 0.00965 0.99035 0.22191 1.00000
  Th5 Th 0.99035 0.00965 0.77809 1.00000
  Th6 Th 0.32328 0.67672 0.44323 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.83318 0.16682 0.16622 1.00000
  Te3 Te 0.16682 0.83318 0.83378 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.83270 0.16730 0.66513 1.00000
  Rh2 Rh 0.16730 0.83270 0.33487 1.00000

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