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Er2VH7

Alexandria ALEX

Alex-ID: agm006207752 · 空间群: R-3m (#166)

基础信息

化学式
Er2VH7
Alex-ID
agm006207752
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
123.71
ų
晶胞参数 a
4.8476
Å
晶胞参数 b
4.8477
Å
晶胞参数 c
6.6899
Å
α 角
111.19
°
β 角
68.78
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er2VH7
H
7.00 · 70.0%
Er
2.00 · 20.0%
V
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2001
eV/atom
形成能
-0.4242
eV/atom
校正后总能量
-45.1647
eV
原始总能量
-45.1647
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
2.3781
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C7_484_spg166

分解产物

VH ErH3

计算时间

2024-02-06 12:24:53

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: agm006207752).

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 agm006207752
data_agm006207752
_cell_length_a     4.84764
_cell_length_b     4.84772
_cell_length_c     6.68992
_cell_angle_alpha  111.19429
_cell_angle_beta   68.78319
_cell_angle_gamma  119.99929
_cell_volume       123.70701
_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
  H1 H 0.10020 0.76675 0.15421 1.00000
  H2 H 0.84635 0.94483 0.83937 1.00000
  H3 H 0.38435 0.48292 0.83947 1.00000
  H4 H 0.10021 0.22857 0.15408 1.00000
  H5 H 0.47326 0.85555 0.49682 1.00000
  H6 H 0.56203 0.22857 0.15417 1.00000
  H7 H 0.84632 0.48295 0.83956 1.00000
  Er1 Er 0.36105 0.96806 0.83335 1.00000
  Er2 Er 0.58541 0.74343 0.16030 1.00000
  V1 V 0.97320 0.35576 0.99686 1.00000
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