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VFe(CuH2)2

Alexandria ALEX

Alex-ID: agm007449441 · 空间群: P2/m (#10)

基础信息

化学式
VFe(CuH2)2
Alex-ID
agm007449441
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
62.94
ų
晶胞参数 a
2.7196
Å
晶胞参数 b
4.7938
Å
晶胞参数 c
5.0578
Å
α 角
72.65
°
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
VFe(CuH2)2
V
1.00 · 12.5%
Fe
1.00 · 12.5%
Cu
2.00 · 25.0%
H
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1397
eV/atom
形成能
0.0037
eV/atom
校正后总能量
-38.8301
eV
原始总能量
-38.8301
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0180
eV
费米能级态密度
3.9211
总磁矩
2.2389
μB

其他信息

原型 ID

ABC2D4_216_spg42

分解产物

FeH VH2 Cu CuH4

计算时间

2024-08-26 06:08:07.903326

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: agm007449441).

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 agm007449441
data_agm007449441
_cell_length_a     2.71961
_cell_length_b     4.79376
_cell_length_c     5.05777
_cell_angle_alpha  72.65251
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       62.93960
_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
  V1 V 0.50000 0.10647 0.14814 1.00000
  Fe1 Fe 0.00000 0.60666 0.14720 1.00000
  Cu1 Cu 0.00000 0.10732 0.64806 1.00000
  Cu2 Cu 0.50000 0.60778 0.64760 1.00000
  H1 H 0.50000 0.71104 0.30094 1.00000
  H2 H 0.50000 0.50154 0.99384 1.00000
  H3 H 0.00000 0.24040 0.30788 1.00000
  H4 H 0.00000 0.97328 0.98799 1.00000
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