Ta2H12Ir

Alexandria ALEX

Alex-ID: agm081761896 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ta2H12Ir

Alex-ID

agm081761896

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

242.46

Å³

晶胞参数 a

6.6952

晶胞参数 b

6.4586

晶胞参数 c

5.6742

α 角

95.23

β 角

97.09

γ 角

88.94

组成

元素组成（原子分数）

组成信息

化学式

Ta2H12Ir

4.00 · 13.3%

24.00 · 80.0%

2.00 · 6.7%

能量与稳定性

凸包上方能量

0.1124

eV/atom

形成能

-0.0262

eV/atom

校正后总能量

-143.6735

原始总能量

-143.6735

电子结构

间接带隙

0.0918

直接带隙

0.2186

费米能级态密度

3.0531

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_288_spg1

分解产物

Ta2H2Ir H2

计算时间

2025-05-29 14:33:29

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: agm081761896).

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 agm081761896
data_agm081761896
_cell_length_a     6.69516
_cell_length_b     6.45856
_cell_length_c     5.67419
_cell_angle_alpha  95.23253
_cell_angle_beta   97.09221
_cell_angle_gamma  88.94230
_cell_volume       242.45943
_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
  Ta1 Ta 0.12051 0.71511 0.38876 1.00000
  Ta2 Ta 0.83871 0.40510 0.26554 1.00000
  Ta3 Ta 0.88502 0.62951 0.77315 1.00000
  Ta4 Ta 0.19176 0.23778 0.60116 1.00000
  H1 H 0.47656 0.92904 0.06046 1.00000
  H2 H 0.42682 0.27844 0.43555 1.00000
  H3 H 0.54899 0.31899 0.15066 1.00000
  H4 H 0.38858 0.62881 0.29140 1.00000
  H5 H 0.01632 0.37987 0.79975 1.00000
  H6 H 0.02253 0.53268 0.09048 1.00000
  H7 H 0.22498 0.10992 0.27021 1.00000
  H8 H 0.60573 0.25209 0.05153 1.00000
  H9 H 0.23792 0.95364 0.58606 1.00000
  H10 H 0.87828 0.88238 0.23599 1.00000
  H11 H 0.83983 0.17215 0.00983 1.00000
  H12 H 0.19700 0.80845 0.05637 1.00000
  H13 H 0.72402 0.58141 0.03270 1.00000
  H14 H 0.31996 0.36355 0.89752 1.00000
  H15 H 0.91825 0.18735 0.48698 1.00000
  H16 H 0.93399 0.83768 0.58605 1.00000
  H17 H 0.17044 0.12092 0.89270 1.00000
  H18 H 0.58591 0.89914 0.08113 1.00000
  H19 H 0.15853 0.65550 0.71079 1.00000
  H20 H 0.12386 0.41344 0.34657 1.00000
  H21 H 0.37531 0.43523 0.80012 1.00000
  H22 H 0.68055 0.39205 0.71478 1.00000
  H23 H 0.41359 0.10080 0.70579 1.00000
  H24 H 0.63813 0.75663 0.57312 1.00000
  Ir1 Ir 0.02920 0.99886 0.08103 1.00000
  Ir2 Ir 0.52870 0.52349 0.52381 1.00000

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