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CeNi2GeH8

Alexandria ALEX

Alex-ID: agm007452925 · 空间群: P-1 (#2)

基础信息

化学式
CeNi2GeH8
Alex-ID
agm007452925
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
101.93
ų
晶胞参数 a
4.3379
Å
晶胞参数 b
4.5561
Å
晶胞参数 c
6.2804
Å
α 角
70.93
°
β 角
81.10
°
γ 角
60.33
°

组成

元素组成(原子分数)
组成信息
化学式
CeNi2GeH8
Ce
1.00 · 8.3%
Ni
2.00 · 16.7%
Ge
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1883
eV/atom
形成能
-0.1743
eV/atom
校正后总能量
-50.1284
eV
原始总能量
-50.1284
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
6.2898
总磁矩
0.5409
μB

其他信息

原型 ID

ABC2D8_303_spg148

分解产物

CeNiGeH2 Ce(NiH3)2 NiGe GeH8

计算时间

2025-05-27 08:35:06

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: agm007452925).

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 agm007452925
data_agm007452925
_cell_length_a     4.33792
_cell_length_b     4.55607
_cell_length_c     6.28044
_cell_angle_alpha  70.92780
_cell_angle_beta   81.10088
_cell_angle_gamma  60.33468
_cell_volume       101.93235
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.15002 0.30735 0.18653 1.00000
  Ni2 Ni 0.84998 0.69265 0.81347 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.98709 0.41789 0.67245 1.00000
  H2 H 0.74726 0.55219 0.08398 1.00000
  H3 H 0.01291 0.58211 0.32755 1.00000
  H4 H 0.25274 0.44781 0.91602 1.00000
  H5 H 0.54318 0.07870 0.28114 1.00000
  H6 H 0.45682 0.92130 0.71886 1.00000
  H7 H 0.03377 0.07675 0.39550 1.00000
  H8 H 0.96623 0.92325 0.60450 1.00000
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