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NdMn2H8Rh

Alexandria ALEX

Alex-ID: agm007406328 · 空间群: P-1 (#2)

基础信息

化学式
NdMn2H8Rh
Alex-ID
agm007406328
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
102.35
ų
晶胞参数 a
4.2329
Å
晶胞参数 b
4.7799
Å
晶胞参数 c
6.2408
Å
α 角
98.05
°
β 角
109.50
°
γ 角
114.57
°

组成

元素组成(原子分数)
组成信息
化学式
NdMn2H8Rh
Nd
1.00 · 8.3%
Mn
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1530
eV/atom
形成能
-0.2211
eV/atom
校正后总能量
-59.0336
eV
原始总能量
-59.0336
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
4.0894
总磁矩
5.7211
μB

其他信息

原型 ID

ABC2D8_308_spg12

分解产物

NdH6Rh MnH2 Mn4H3

计算时间

2024-02-08 05:00:33

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: agm007406328).

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 agm007406328
data_agm007406328
_cell_length_a     4.23286
_cell_length_b     4.77990
_cell_length_c     6.24081
_cell_angle_alpha  98.05475
_cell_angle_beta   109.49976
_cell_angle_gamma  114.57447
_cell_volume       102.35411
_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 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.40899 0.68104 0.12743 1.00000
  Mn2 Mn 0.59101 0.31896 0.87257 1.00000
  H1 H 0.55459 0.74725 0.42451 1.00000
  H2 H 0.48552 0.33815 0.12220 1.00000
  H3 H 0.44541 0.25275 0.57549 1.00000
  H4 H 0.89806 0.96036 0.25107 1.00000
  H5 H 0.10194 0.03964 0.74893 1.00000
  H6 H 0.99529 0.36624 0.11553 1.00000
  H7 H 0.00471 0.63376 0.88447 1.00000
  H8 H 0.51448 0.66185 0.87780 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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