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Sc2Nb5H2

Alexandria ALEX

Alex-ID: agm007362452 · 空间群: C2/m (#12)

基础信息

化学式
Sc2Nb5H2
Alex-ID
agm007362452
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
141.21
ų
晶胞参数 a
4.9608
Å
晶胞参数 b
4.5489
Å
晶胞参数 c
7.5731
Å
α 角
72.49
°
β 角
70.97
°
γ 角
62.69
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2Nb5H2
Sc
2.00 · 22.2%
Nb
5.00 · 55.6%
H
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1837
eV/atom
形成能
-0.0715
eV/atom
校正后总能量
-70.1352
eV
原始总能量
-70.1352
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
7.7823
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_331_spg12

分解产物

Sc Nb ScH2

计算时间

2025-05-26 20:21:19

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: agm007362452).

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 agm007362452
data_agm007362452
_cell_length_a     4.96081
_cell_length_b     4.54890
_cell_length_c     7.57305
_cell_angle_alpha  72.49410
_cell_angle_beta   70.97138
_cell_angle_gamma  62.69339
_cell_volume       141.20791
_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
  Sc1 Sc 0.56456 0.57537 0.28469 1.00000
  Sc2 Sc 0.43544 0.42463 0.71531 1.00000
  Nb1 Nb 0.75531 0.68806 0.87027 1.00000
  Nb2 Nb 0.24469 0.31194 0.12973 1.00000
  Nb3 Nb 0.13624 0.15925 0.54496 1.00000
  Nb4 Nb 0.86376 0.84075 0.45504 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50533 0.08491 0.32633 1.00000
  H2 H 0.49467 0.91509 0.67367 1.00000
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