Pm8In2Ir3

Alexandria ALEX

Alex-ID: agm005643199 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Pm8In2Ir3

Alex-ID

agm005643199

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

384.54

Å³

晶胞参数 a

5.0509

晶胞参数 b

10.1531

晶胞参数 c

9.0516

α 角

124.06

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

Pm8In2Ir3

8.00 · 61.5%

2.00 · 15.4%

3.00 · 23.1%

能量与稳定性

凸包上方能量

0.1570

eV/atom

形成能

-0.4143

eV/atom

校正后总能量

-75.5130

原始总能量

-75.5130

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.7820

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C8_378_spg65

分解产物

Pm11In9Ir4 Pm4InIr Pm5Ir3

计算时间

2023-06-15 19:48:57.007612

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: agm005643199).

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 agm005643199
data_agm005643199
_cell_length_a     5.05087
_cell_length_b     10.15314
_cell_length_c     9.05163
_cell_angle_alpha  124.06447
_cell_angle_beta   89.99993
_cell_angle_gamma  90.00000
_cell_volume       384.53638
_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
  Pm1 Pm 0.00000 0.61083 0.22164 1.00000
  Pm2 Pm 1.00000 0.38917 0.77836 1.00000
  Pm3 Pm 1.00000 0.11310 0.22620 1.00000
  Pm4 Pm 0.00000 0.88690 0.77380 1.00000
  Pm5 Pm 0.50000 0.64200 0.77556 1.00000
  Pm6 Pm 0.50000 0.13357 0.77525 1.00000
  Pm7 Pm 0.50000 0.86643 0.22475 1.00000
  Pm8 Pm 0.50000 0.35800 0.22444 1.00000
  In1 In 0.50000 0.25620 0.51163 1.00000
  In2 In 0.50000 0.74380 0.48837 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 1.00000 0.25518 0.99978 1.00000
  Ir3 Ir 0.00000 0.74482 0.00022 1.00000

获取直接链接