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NdH8Os

Alexandria ALEX

Alex-ID: agm080984097 · 空间群: I4mm (#107)

基础信息

化学式
NdH8Os
Alex-ID
agm080984097
元素数
3
位点数
10
空间群
I4mm (#107)
晶系
tetragonal
体积
85.77
ų
晶胞参数 a
5.2116
Å
晶胞参数 b
5.2116
Å
晶胞参数 c
4.6091
Å
α 角
63.73
°
β 角
116.27
°
γ 角
77.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdH8Os
Nd
1.00 · 10.0%
H
8.00 · 80.0%
Os
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0403
eV/atom
形成能
-0.3102
eV/atom
校正后总能量
-45.0223
eV
原始总能量
-45.0223
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
1.5999
总磁矩
0.0000
μB

其他信息

原型 ID

ABC8_359_spg79

分解产物

NdH5Os H2

计算时间

2025-02-24 12:13:21

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: agm080984097).

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 agm080984097
data_agm080984097
_cell_length_a     5.21156
_cell_length_b     5.21156
_cell_length_c     4.60908
_cell_angle_alpha  63.73164
_cell_angle_beta   116.26836
_cell_angle_gamma  76.99508
_cell_volume       85.77237
_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 0.61079 0.61079 0.50000 1.00000
  H1 H 0.10278 0.10155 0.80878 1.00000
  H2 H 0.10155 0.10278 0.19122 1.00000
  H3 H 0.64885 0.10313 0.05558 1.00000
  H4 H 0.10313 0.64885 0.94442 1.00000
  H5 H 0.65517 0.09473 0.50275 1.00000
  H6 H 0.09473 0.65517 0.49725 1.00000
  H7 H 0.41089 0.79781 0.80586 1.00000
  H8 H 0.79781 0.41089 0.19414 1.00000
  Os1 Os 0.98160 0.98160 0.50000 1.00000
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