Th3(H3Ir)2

Alexandria ALEX

Alex-ID: agm006366972 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Th3(H3Ir)2

Alex-ID

agm006366972

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

142.74

Å³

晶胞参数 a

11.4774

晶胞参数 b

11.4774

晶胞参数 c

11.4774

α 角

162.10

β 角

162.10

γ 角

25.42

组成

元素组成（原子分数）

组成信息

化学式

Th3(H3Ir)2

3.00 · 27.3%

6.00 · 54.5%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.2568

eV/atom

形成能

-0.4318

eV/atom

校正后总能量

-64.1779

原始总能量

-64.1779

电子结构

间接带隙

0.0000

直接带隙

0.0553

费米能级态密度

6.8505

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C6_510_spg71

分解产物

Th4H15 ThH3Ir ThIr

计算时间

2024-02-24 15:32:51

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: agm006366972).

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 agm006366972
data_agm006366972
_cell_length_a     11.47738
_cell_length_b     11.47738
_cell_length_c     11.47738
_cell_angle_alpha  162.10294
_cell_angle_beta   162.10294
_cell_angle_gamma  25.41535
_cell_volume       142.73864
_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 0.00000 0.00000 1.00000
  Th2 Th 0.81716 0.81716 0.00000 1.00000
  Th3 Th 0.18284 0.18284 0.00000 1.00000
  H1 H 0.58935 0.08935 0.50000 1.00000
  H2 H 0.08935 0.58935 0.50000 1.00000
  H3 H 0.41065 0.91065 0.50000 1.00000
  H4 H 0.91065 0.41065 0.50000 1.00000
  H5 H 0.71320 0.71320 0.00000 1.00000
  H6 H 0.28680 0.28680 0.00000 1.00000
  Ir1 Ir 0.40975 0.40975 0.00000 1.00000
  Ir2 Ir 0.59025 0.59025 0.00000 1.00000

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