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ErMn3(H4Ru)2

Alexandria ALEX

Alex-ID: agm006681007 · 空间群: R3m (#160)

基础信息

化学式
ErMn3(H4Ru)2
Alex-ID
agm006681007
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
115.18
ų
晶胞参数 a
5.5189
Å
晶胞参数 b
5.5399
Å
晶胞参数 c
5.5241
Å
α 角
58.32
°
β 角
58.63
°
γ 角
58.39
°

组成

元素组成(原子分数)
组成信息
化学式
ErMn3(H4Ru)2
Er
1.00 · 7.1%
Mn
3.00 · 21.4%
H
8.00 · 57.1%
Ru
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1929
eV/atom
形成能
-0.1288
eV/atom
校正后总能量
-78.3441
eV
原始总能量
-78.3441
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0206
eV
费米能级态密度
6.8298
总磁矩
8.2590
μB

其他信息

原型 ID

AB2C3D8_5_spg160

分解产物

Mn2H3Ru Mn4H3 ErH5Ru Ru

计算时间

2024-02-25 01:14:44

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: agm006681007).

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 agm006681007
data_agm006681007
_cell_length_a     5.51891
_cell_length_b     5.53989
_cell_length_c     5.52411
_cell_angle_alpha  58.31730
_cell_angle_beta   58.63242
_cell_angle_gamma  58.38926
_cell_volume       115.17885
_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 0.86999 0.86981 0.86996 1.00000
  Mn1 Mn 0.01290 0.49719 0.49770 1.00000
  Mn2 Mn 0.49712 0.01247 0.49697 1.00000
  Mn3 Mn 0.49765 0.49703 0.01276 1.00000
  H1 H 0.25509 0.25774 0.25568 1.00000
  H2 H 0.71880 0.71760 0.71851 1.00000
  H3 H 0.26402 0.25799 0.71820 1.00000
  H4 H 0.26024 0.71892 0.25880 1.00000
  H5 H 0.71788 0.25917 0.26371 1.00000
  H6 H 0.33674 0.72492 0.72245 1.00000
  H7 H 0.72418 0.33635 0.72491 1.00000
  H8 H 0.72229 0.72546 0.33667 1.00000
  Ru1 Ru 0.11553 0.11756 0.11613 1.00000
  Ru2 Ru 0.50025 0.50048 0.50026 1.00000
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