Th2P7Ir12

Alexandria ALEX

Alex-ID: agm005668455 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Th2P7Ir12

Alex-ID

agm005668455

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

329.09

Å³

晶胞参数 a

3.9851

晶胞参数 b

9.7649

晶胞参数 c

9.7649

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Th2P7Ir12

2.00 · 9.5%

7.00 · 33.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0806

eV/atom

形成能

-0.6344

eV/atom

校正后总能量

-172.3681

原始总能量

-172.3681

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.2166

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_1_spg174

分解产物

PIr2 ThP2Ir5 P2Ir

计算时间

2023-06-21 08:36:17.807889

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: agm005668455).

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 agm005668455
data_agm005668455
_cell_length_a     3.98515
_cell_length_b     9.76489
_cell_length_c     9.76489
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.08605
_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 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.66667 0.33333 1.00000
  P1 P 1.00000 0.33333 0.66667 1.00000
  P2 P 0.00000 0.05032 0.78938 1.00000
  P3 P 0.00000 0.73906 0.94968 1.00000
  P4 P 0.00000 0.21062 0.26094 1.00000
  P5 P 0.50000 0.61444 0.55037 1.00000
  P6 P 0.50000 0.93593 0.38556 1.00000
  P7 P 0.50000 0.44963 0.06407 1.00000
  Ir1 Ir 0.50000 0.87269 0.58999 1.00000
  Ir2 Ir 0.50000 0.71730 0.12731 1.00000
  Ir3 Ir 0.50000 0.41001 0.28270 1.00000
  Ir4 Ir 0.50000 0.20639 0.82391 1.00000
  Ir5 Ir 0.50000 0.61751 0.79361 1.00000
  Ir6 Ir 0.50000 0.17609 0.38249 1.00000
  Ir7 Ir 0.00000 0.06666 0.55990 1.00000
  Ir8 Ir 0.00000 0.49324 0.93334 1.00000
  Ir9 Ir 0.00000 0.44010 0.50676 1.00000
  Ir10 Ir 0.00000 0.78853 0.73529 1.00000
  Ir11 Ir 0.00000 0.94676 0.21147 1.00000
  Ir12 Ir 0.00000 0.26471 0.05324 1.00000

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