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NdHo(H3Rh)2

Alexandria ALEX

Alex-ID: agm007709548 · 空间群: C2/c (#15)

基础信息

化学式
NdHo(H3Rh)2
Alex-ID
agm007709548
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
213.76
ų
晶胞参数 a
6.0659
Å
晶胞参数 b
6.0659
Å
晶胞参数 c
6.3265
Å
α 角
77.42
°
β 角
77.42
°
γ 角
101.89
°

组成

元素组成(原子分数)
组成信息
化学式
NdHo(H3Rh)2
Nd
2.00 · 10.0%
Ho
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0430
eV/atom
形成能
-0.6379
eV/atom
校正后总能量
-99.7419
eV
原始总能量
-99.7418
eV

电子结构

间接带隙
0.0717
eV
直接带隙
0.0717
eV
费米能级态密度
1.6615
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_420_spg15

分解产物

HoH3Rh NdH3Rh

计算时间

2024-04-22 08:45:36.839543

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: agm007709548).

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 agm007709548
data_agm007709548
_cell_length_a     6.06591
_cell_length_b     6.06591
_cell_length_c     6.32652
_cell_angle_alpha  77.42428
_cell_angle_beta   77.42428
_cell_angle_gamma  101.88532
_cell_volume       213.76310
_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
  Nd1 Nd 0.84328 0.15672 0.25000 1.00000
  Nd2 Nd 0.15672 0.84328 0.75000 1.00000
  Ho1 Ho 0.40224 0.59776 0.25000 1.00000
  Ho2 Ho 0.59776 0.40224 0.75000 1.00000
  H1 H 0.43251 0.91987 0.38241 1.00000
  H2 H 0.08013 0.56749 0.11759 1.00000
  H3 H 0.56749 0.08013 0.61759 1.00000
  H4 H 0.91987 0.43251 0.88241 1.00000
  H5 H 0.17606 0.20730 0.46828 1.00000
  H6 H 0.79270 0.82394 0.03172 1.00000
  H7 H 0.82394 0.79270 0.53172 1.00000
  H8 H 0.20730 0.17606 0.96828 1.00000
  H9 H 0.54232 0.32086 0.12124 1.00000
  H10 H 0.67914 0.45768 0.37876 1.00000
  H11 H 0.45768 0.67914 0.87876 1.00000
  H12 H 0.32086 0.54232 0.62124 1.00000
  Rh1 Rh 0.06909 0.32147 0.68472 1.00000
  Rh2 Rh 0.67853 0.93091 0.81528 1.00000
  Rh3 Rh 0.93091 0.67853 0.31528 1.00000
  Rh4 Rh 0.32147 0.06909 0.18472 1.00000
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