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UNiGeH

Alexandria ALEX

Alex-ID: agm007605952 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
UNiGeH
Alex-ID
agm007605952
元素数
4
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
215.84
ų
晶胞参数 a
4.1511
Å
晶胞参数 b
6.9373
Å
晶胞参数 c
7.4953
Å
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
UNiGeH
U
4.00 · 25.0%
Ni
4.00 · 25.0%
Ge
4.00 · 25.0%
H
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0505
eV/atom
形成能
-0.3927
eV/atom
校正后总能量
-106.0002
eV
原始总能量
-106.0002
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
26.7717
总磁矩
6.4957
μB

其他信息

原型 ID

ABCD_1437_spg62

分解产物

UNiGeH

计算时间

2024-11-07 17:35:23.487005

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: agm007605952).

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 agm007605952
data_agm007605952
_cell_length_a     4.15108
_cell_length_b     6.93725
_cell_length_c     7.49525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.84133
_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
  U1 U 0.25000 0.00738 0.29466 1.00000
  U2 U 0.75000 0.99262 0.70534 1.00000
  U3 U 0.75000 0.49262 0.79466 1.00000
  U4 U 0.25000 0.50738 0.20534 1.00000
  Ni1 Ni 0.25000 0.80504 0.90832 1.00000
  Ni2 Ni 0.75000 0.19496 0.09168 1.00000
  Ni3 Ni 0.75000 0.69496 0.40832 1.00000
  Ni4 Ni 0.25000 0.30504 0.59168 1.00000
  Ge1 Ge 0.25000 0.69063 0.58196 1.00000
  Ge2 Ge 0.75000 0.30937 0.41804 1.00000
  Ge3 Ge 0.75000 0.80937 0.08196 1.00000
  Ge4 Ge 0.25000 0.19063 0.91804 1.00000
  H1 H 0.75000 0.45349 0.08286 1.00000
  H2 H 0.25000 0.54651 0.91714 1.00000
  H3 H 0.25000 0.04651 0.58286 1.00000
  H4 H 0.75000 0.95349 0.41714 1.00000
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