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Nd(MnH3)2

Alexandria ALEX

Alex-ID: agm097516614 · 空间群: P1 (#1)

基础信息

化学式
Nd(MnH3)2
Alex-ID
agm097516614
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
80.62
ų
晶胞参数 a
3.5660
Å
晶胞参数 b
3.4729
Å
晶胞参数 c
6.7170
Å
α 角
103.78
°
β 角
93.52
°
γ 角
90.28
°

组成

元素组成(原子分数)
组成信息
化学式
Nd(MnH3)2
Nd
1.00 · 11.1%
Mn
2.00 · 22.2%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1828
eV/atom
形成能
-0.1882
eV/atom
校正后总能量
-44.2438
eV
原始总能量
-44.2438
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
2.6934
总磁矩
6.0782
μB

其他信息

原型 ID

AB2C6_105_spg2

分解产物

MnH2 Mn4H3 NdMnH5

计算时间

2025-04-06 23:49:46

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: agm097516614).

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 agm097516614
data_agm097516614
_cell_length_a     3.56603
_cell_length_b     3.47293
_cell_length_c     6.71704
_cell_angle_alpha  103.77773
_cell_angle_beta   93.52384
_cell_angle_gamma  90.28284
_cell_volume       80.62497
_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 0.37249 0.47587 0.30051 1.00000
  Mn1 Mn 0.85130 0.75331 0.90736 1.00000
  Mn2 Mn 0.90850 0.10706 0.58735 1.00000
  H1 H 0.35855 0.84455 0.03759 1.00000
  H2 H 0.40597 0.09676 0.56533 1.00000
  H3 H 0.83809 0.39521 0.08453 1.00000
  H4 H 0.89545 0.61681 0.60842 1.00000
  H5 H 0.87397 0.99252 0.32666 1.00000
  H6 H 0.99569 0.21791 0.83225 1.00000
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