Ho(GeIr2)2

Alexandria ALEX

Alex-ID: agm005946751 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Ho(GeIr2)2

Alex-ID

agm005946751

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

458.75

Å³

晶胞参数 a

4.2384

晶胞参数 b

5.9719

晶胞参数 c

18.1243

α 角

90.00

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

Ho(GeIr2)2

8.00 · 28.6%

16.00 · 57.1%

4.00 · 14.3%

能量与稳定性

凸包上方能量

0.1516

eV/atom

形成能

-0.4312

eV/atom

校正后总能量

-209.1034

原始总能量

-209.1034

电子结构

间接带隙

0.0000

直接带隙

0.0268

费米能级态密度

10.9402

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_3195_spg62

分解产物

Ho6Ge19Ir30 Ho4Ge6Ir7 Ir

计算时间

2023-09-25 08:45:24

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: agm005946751).

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 agm005946751
data_agm005946751
_cell_length_a     4.23841
_cell_length_b     5.97190
_cell_length_c     18.12430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       458.75047
_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
  Ge1 Ge 0.25000 0.71967 0.54030 1.00000
  Ge2 Ge 0.75000 0.28033 0.45970 1.00000
  Ge3 Ge 0.75000 0.21967 0.95970 1.00000
  Ge4 Ge 0.25000 0.78033 0.04030 1.00000
  Ge5 Ge 0.25000 0.95162 0.78120 1.00000
  Ge6 Ge 0.75000 0.04838 0.21880 1.00000
  Ge7 Ge 0.75000 0.45162 0.71880 1.00000
  Ge8 Ge 0.25000 0.54838 0.28120 1.00000
  Ir1 Ir 0.25000 0.23017 0.68618 1.00000
  Ir2 Ir 0.75000 0.76983 0.31382 1.00000
  Ir3 Ir 0.75000 0.73017 0.81382 1.00000
  Ir4 Ir 0.25000 0.26983 0.18618 1.00000
  Ir5 Ir 0.25000 0.67964 0.68203 1.00000
  Ir6 Ir 0.75000 0.32036 0.31797 1.00000
  Ir7 Ir 0.75000 0.17964 0.81797 1.00000
  Ir8 Ir 0.25000 0.82036 0.18203 1.00000
  Ir9 Ir 0.25000 0.16930 0.53135 1.00000
  Ir10 Ir 0.75000 0.83070 0.46865 1.00000
  Ir11 Ir 0.75000 0.66930 0.96865 1.00000
  Ir12 Ir 0.25000 0.33070 0.03135 1.00000
  Ir13 Ir 0.25000 0.52814 0.41415 1.00000
  Ir14 Ir 0.75000 0.47186 0.58585 1.00000
  Ir15 Ir 0.75000 0.02814 0.08585 1.00000
  Ir16 Ir 0.25000 0.97186 0.91415 1.00000
  Ho1 Ho 0.75000 0.96999 0.62702 1.00000
  Ho2 Ho 0.25000 0.03001 0.37298 1.00000
  Ho3 Ho 0.25000 0.46999 0.87298 1.00000
  Ho4 Ho 0.75000 0.53001 0.12702 1.00000

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