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SmSc2Nb9

Alexandria ALEX

Alex-ID: agm044283940 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
SmSc2Nb9
Alex-ID
agm044283940
元素数
3
位点数
12
空间群
P4/mmm (#123)
晶系
tetragonal
体积
233.59
ų
晶胞参数 a
4.8367
Å
晶胞参数 b
4.8367
Å
晶胞参数 c
9.9852
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SmSc2Nb9
Sm
1.00 · 8.3%
Sc
2.00 · 16.7%
Nb
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.2379
eV/atom
形成能
0.2379
eV/atom
校正后总能量
-105.1590
eV
原始总能量
-105.1590
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
16.9088
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_10_spg123

分解产物

Sm Sc Nb

计算时间

2024-10-25 05:23:33.475165

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: agm044283940).

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 agm044283940
data_agm044283940
_cell_length_a     4.83674
_cell_length_b     4.83674
_cell_length_c     9.98518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.59334
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.34090 1.00000
  Sc2 Sc 0.00000 0.00000 0.65910 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.33264 1.00000
  Nb3 Nb 0.50000 0.50000 0.66736 1.00000
  Nb4 Nb 0.50000 0.00000 0.17313 1.00000
  Nb5 Nb 0.50000 0.00000 0.50000 1.00000
  Nb6 Nb 0.50000 0.00000 0.82687 1.00000
  Nb7 Nb 0.00000 0.50000 0.17313 1.00000
  Nb8 Nb 0.00000 0.50000 0.50000 1.00000
  Nb9 Nb 0.00000 0.50000 0.82687 1.00000
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