导航

HEAS Data Platform · 材料科学计算数据库

ErV(H3Au)2

Alexandria ALEX

Alex-ID: agm007686241 · 空间群: C2/m (#12)

基础信息

化学式
ErV(H3Au)2
Alex-ID
agm007686241
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
98.19
ų
晶胞参数 a
4.4622
Å
晶胞参数 b
5.0727
Å
晶胞参数 c
5.8739
Å
α 角
102.38
°
β 角
112.30
°
γ 角
116.06
°

组成

元素组成(原子分数)
组成信息
化学式
ErV(H3Au)2
Er
1.00 · 10.0%
V
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1992
eV/atom
形成能
-0.1914
eV/atom
校正后总能量
-41.5884
eV
原始总能量
-41.5884
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
2.7796
总磁矩
1.4747
μB

其他信息

原型 ID

ABC2D6_392_spg2

分解产物

ErH3 ErAu4 VH2 H6Au

计算时间

2024-02-10 17:07:08

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: agm007686241).

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 agm007686241
data_agm007686241
_cell_length_a     4.46221
_cell_length_b     5.07267
_cell_length_c     5.87386
_cell_angle_alpha  102.38019
_cell_angle_beta   112.30499
_cell_angle_gamma  116.06414
_cell_volume       98.19259
_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
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.35334 0.40682 0.30136 1.00000
  H2 H 0.94017 0.03568 0.29417 1.00000
  H3 H 0.38981 0.03636 0.29480 1.00000
  H4 H 0.64666 0.59318 0.69864 1.00000
  H5 H 0.05983 0.96432 0.70583 1.00000
  H6 H 0.61019 0.96364 0.70520 1.00000
  Au1 Au 0.41645 0.69531 0.13765 1.00000
  Au2 Au 0.58355 0.30469 0.86235 1.00000
获取直接链接