导航

HEAS Data Platform · 材料科学计算数据库

HoNi2Ge3

Alexandria ALEX

Alex-ID: agm005874907 · 空间群: C2/m (#12)

基础信息

化学式
HoNi2Ge3
Alex-ID
agm005874907
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
199.56
ų
晶胞参数 a
4.0304
Å
晶胞参数 b
7.4309
Å
晶胞参数 c
7.4892
Å
α 角
111.64
°
β 角
105.61
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HoNi2Ge3
Ho
2.00 · 16.7%
Ni
4.00 · 33.3%
Ge
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1292
eV/atom
形成能
-0.4432
eV/atom
校正后总能量
-65.3147
eV
原始总能量
-65.3147
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
6.7717
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_897_spg12

分解产物

HoNiGe3 Ho(NiGe)2 NiGe

计算时间

2023-08-23 05:19:33.131254

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: agm005874907).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005874907
data_agm005874907
_cell_length_a     4.03037
_cell_length_b     7.43091
_cell_length_c     7.48919
_cell_angle_alpha  111.64344
_cell_angle_beta   105.60935
_cell_angle_gamma  89.99999
_cell_volume       199.55596
_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
  Ho1 Ho 0.14352 0.09694 0.28704 1.00000
  Ho2 Ho 0.85648 0.90306 0.71296 1.00000
  Ni1 Ni 0.51289 0.17141 0.02577 1.00000
  Ni2 Ni 0.48711 0.82859 0.97423 1.00000
  Ni3 Ni 0.16989 0.63199 0.33979 1.00000
  Ni4 Ni 0.83011 0.36801 0.66021 1.00000
  Ge1 Ge 0.67476 0.43608 0.34952 1.00000
  Ge2 Ge 0.00491 0.33514 0.00983 1.00000
  Ge3 Ge 0.35717 0.20321 0.71433 1.00000
  Ge4 Ge 0.64283 0.79679 0.28567 1.00000
  Ge5 Ge 0.99509 0.66487 0.99017 1.00000
  Ge6 Ge 0.32524 0.56392 0.65048 1.00000
获取直接链接