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NdMg(H3Rh)2

Alexandria ALEX

Alex-ID: agm007474304 · 空间群: C2/c (#15)

基础信息

化学式
NdMg(H3Rh)2
Alex-ID
agm007474304
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
203.44
ų
晶胞参数 a
6.0829
Å
晶胞参数 b
6.0829
Å
晶胞参数 c
6.6306
Å
α 角
70.05
°
β 角
70.05
°
γ 角
100.87
°

组成

元素组成(原子分数)
组成信息
化学式
NdMg(H3Rh)2
Nd
2.00 · 10.0%
Mg
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
0.1134
eV/atom
形成能
-0.4232
eV/atom
校正后总能量
-89.4802
eV
原始总能量
-89.4802
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.7992
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_418_spg15

分解产物

MgH2Rh NdH4Rh

计算时间

2024-03-26 06:00:45.781754

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: agm007474304).

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 agm007474304
data_agm007474304
_cell_length_a     6.08286
_cell_length_b     6.08286
_cell_length_c     6.63056
_cell_angle_alpha  70.04566
_cell_angle_beta   70.04566
_cell_angle_gamma  100.86528
_cell_volume       203.44282
_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 0.36997 0.63003 0.75000 1.00000
  Nd2 Nd 0.63003 0.36997 0.25000 1.00000
  Mg1 Mg 0.79128 0.20872 0.75000 1.00000
  Mg2 Mg 0.20872 0.79128 0.25000 1.00000
  H1 H 0.42588 0.93805 0.88383 1.00000
  H2 H 0.06195 0.57412 0.61617 1.00000
  H3 H 0.57412 0.06195 0.11617 1.00000
  H4 H 0.93805 0.42588 0.38383 1.00000
  H5 H 0.04901 0.18892 0.04999 1.00000
  H6 H 0.81108 0.95099 0.45001 1.00000
  H7 H 0.95099 0.81108 0.95001 1.00000
  H8 H 0.18892 0.04901 0.54999 1.00000
  H9 H 0.50661 0.32385 0.64395 1.00000
  H10 H 0.67615 0.49339 0.85605 1.00000
  H11 H 0.49339 0.67615 0.35605 1.00000
  H12 H 0.32385 0.50661 0.14395 1.00000
  Rh1 Rh 0.08183 0.23921 0.31055 1.00000
  Rh2 Rh 0.76079 0.91817 0.18945 1.00000
  Rh3 Rh 0.91817 0.76079 0.68945 1.00000
  Rh4 Rh 0.23921 0.08183 0.81055 1.00000
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