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ErMn(H4Ru)2

Alexandria ALEX

Alex-ID: agm007581319 · 空间群: C2/m (#12)

基础信息

化学式
ErMn(H4Ru)2
Alex-ID
agm007581319
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
92.40
ų
晶胞参数 a
4.1325
Å
晶胞参数 b
4.1325
Å
晶胞参数 c
6.2302
Å
α 角
88.63
°
β 角
88.63
°
γ 角
60.32
°

组成

元素组成(原子分数)
组成信息
化学式
ErMn(H4Ru)2
Er
1.00 · 8.3%
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1825
eV/atom
形成能
-0.1598
eV/atom
校正后总能量
-60.1195
eV
原始总能量
-60.1195
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0655
eV
费米能级态密度
3.5051
总磁矩
3.2386
μB

其他信息

原型 ID

ABC2D8_304_spg12

分解产物

Mn2H3Ru Mn(H4Ru)2 ErH5Ru Ru

计算时间

2024-03-05 22:40:21.765220

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: agm007581319).

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 agm007581319
data_agm007581319
_cell_length_a     4.13255
_cell_length_b     4.13255
_cell_length_c     6.23018
_cell_angle_alpha  88.63479
_cell_angle_beta   88.63479
_cell_angle_gamma  60.31953
_cell_volume       92.40428
_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 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.32515 0.32515 0.56509 1.00000
  H2 H 0.18655 0.18655 0.17509 1.00000
  H3 H 0.67485 0.67485 0.43491 1.00000
  H4 H 0.81345 0.81345 0.82491 1.00000
  H5 H 0.64600 0.22068 0.19762 1.00000
  H6 H 0.35400 0.77932 0.80238 1.00000
  H7 H 0.22068 0.64600 0.19762 1.00000
  H8 H 0.77932 0.35400 0.80238 1.00000
  Ru1 Ru 0.65345 0.65345 0.16944 1.00000
  Ru2 Ru 0.34655 0.34655 0.83056 1.00000
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