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Sr5(NdH)2

Alexandria ALEX

Alex-ID: agm007123700 · 空间群: C2/m (#12)

基础信息

化学式
Sr5(NdH)2
Alex-ID
agm007123700
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
326.02
ų
晶胞参数 a
6.4032
Å
晶胞参数 b
6.4032
Å
晶胞参数 c
10.0577
Å
α 角
109.75
°
β 角
109.75
°
γ 角
59.09
°

组成

元素组成(原子分数)
组成信息
化学式
Sr5(NdH)2
Sr
5.00 · 55.6%
Nd
2.00 · 22.2%
H
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1989
eV/atom
形成能
-0.0424
eV/atom
校正后总能量
-24.8531
eV
原始总能量
-24.8531
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0184
eV
费米能级态密度
9.1360
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_213_spg12

分解产物

NdH2 Sr Nd

计算时间

2024-07-09 22:09:46.772695

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: agm007123700).

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 agm007123700
data_agm007123700
_cell_length_a     6.40324
_cell_length_b     6.40324
_cell_length_c     10.05774
_cell_angle_alpha  109.75116
_cell_angle_beta   109.75116
_cell_angle_gamma  59.08786
_cell_volume       326.02225
_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
  Sr1 Sr 0.42161 0.42161 0.76384 1.00000
  Sr2 Sr 0.57839 0.57839 0.23616 1.00000
  Sr3 Sr 0.14368 0.14368 0.92476 1.00000
  Sr4 Sr 0.85632 0.85632 0.07524 1.00000
  Sr5 Sr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.29564 0.29564 0.34776 1.00000
  Nd2 Nd 0.70436 0.70436 0.65224 1.00000
  H1 H 0.34018 0.34018 0.14361 1.00000
  H2 H 0.65982 0.65982 0.85639 1.00000
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