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DyMn(H3Rh)2

Alexandria ALEX

Alex-ID: agm007693249 · 空间群: P-1 (#2)

基础信息

化学式
DyMn(H3Rh)2
Alex-ID
agm007693249
元素数
4
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
93.02
ų
晶胞参数 a
4.5608
Å
晶胞参数 b
4.4674
Å
晶胞参数 c
5.8720
Å
α 角
87.10
°
β 角
67.84
°
γ 角
118.81
°

组成

元素组成(原子分数)
组成信息
化学式
DyMn(H3Rh)2
Dy
1.00 · 10.0%
Mn
1.00 · 10.0%
H
6.00 · 60.0%
Rh
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1157
eV/atom
形成能
-0.3424
eV/atom
校正后总能量
-51.3385
eV
原始总能量
-51.3385
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0146
eV
费米能级态密度
1.9705
总磁矩
4.2014
μB

其他信息

原型 ID

ABC2D6_17_spg2

分解产物

DyH6Rh MnRh

计算时间

2024-03-05 17:40:41.639611

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: agm007693249).

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 agm007693249
data_agm007693249
_cell_length_a     4.56083
_cell_length_b     4.46744
_cell_length_c     5.87200
_cell_angle_alpha  87.10076
_cell_angle_beta   67.83804
_cell_angle_gamma  118.81360
_cell_volume       93.01922
_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
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.34265 0.42851 0.69350 1.00000
  H2 H 0.21497 0.33063 0.15538 1.00000
  H3 H 0.59935 0.01862 0.31682 1.00000
  H4 H 0.65735 0.57149 0.30650 1.00000
  H5 H 0.78503 0.66937 0.84462 1.00000
  H6 H 0.40065 0.98138 0.68318 1.00000
  Rh1 Rh 0.41729 0.71496 0.87265 1.00000
  Rh2 Rh 0.58271 0.28504 0.12735 1.00000
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