P2H7Ir2

Alexandria ALEX

Alex-ID: agm006284097 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

P2H7Ir2

Alex-ID

agm006284097

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

216.55

Å³

晶胞参数 a

5.6523

晶胞参数 b

5.7187

晶胞参数 c

6.9583

α 角

95.83

β 角

104.49

γ 角

90.08

组成

元素组成（原子分数）

组成信息

化学式

P2H7Ir2

4.00 · 18.2%

14.00 · 63.6%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.1505

eV/atom

形成能

-0.0520

eV/atom

校正后总能量

-103.5847

原始总能量

-103.5847

电子结构

间接带隙

1.1291

直接带隙

1.2073

费米能级态密度

-0.0052

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C7_1653_spg1

分解产物

P2Ir H2 PIr2

计算时间

2024-02-21 22:26:44

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: agm006284097).

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 agm006284097
data_agm006284097
_cell_length_a     5.65229
_cell_length_b     5.71869
_cell_length_c     6.95835
_cell_angle_alpha  95.82577
_cell_angle_beta   104.49182
_cell_angle_gamma  90.07964
_cell_volume       216.55480
_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
  P1 P 0.48369 0.02470 0.64789 1.00000
  P2 P 0.09682 0.93178 0.99574 1.00000
  P3 P 0.72552 0.81299 0.86482 1.00000
  P4 P 0.01573 0.32810 0.00038 1.00000
  H1 H 0.19814 0.42755 0.62047 1.00000
  H2 H 0.89768 0.10134 0.56660 1.00000
  H3 H 0.05129 0.12304 0.36912 1.00000
  H4 H 0.34681 0.12192 0.78207 1.00000
  H5 H 0.54451 0.05546 0.26980 1.00000
  H6 H 0.79439 0.41857 0.30601 1.00000
  H7 H 0.41704 0.42402 0.33798 1.00000
  H8 H 0.60947 0.72085 0.00147 1.00000
  H9 H 0.68387 0.50659 0.63146 1.00000
  H10 H 0.76031 0.27974 0.95972 1.00000
  H11 H 0.30820 0.62852 0.82796 1.00000
  H12 H 0.97821 0.77052 0.57765 1.00000
  H13 H 0.45691 0.69507 0.28281 1.00000
  H14 H 0.04523 0.71490 0.31145 1.00000
  Ir1 Ir 0.28961 0.90759 0.32189 1.00000
  Ir2 Ir 0.66726 0.25617 0.48232 1.00000
  Ir3 Ir 0.11109 0.40734 0.34328 1.00000
  Ir4 Ir 0.01821 0.59324 0.74913 1.00000

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