Sc2Mn2NbGa5

Alexandria ALEX

Alex-ID: agm005140905 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Sc2Mn2NbGa5

Alex-ID

agm005140905

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

327.29

Å³

晶胞参数 a

3.9871

晶胞参数 b

9.0602

晶胞参数 c

9.0602

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

Sc2Mn2NbGa5

4.00 · 20.0%

2.00 · 10.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0996

eV/atom

形成能

-0.3194

eV/atom

校正后总能量

-118.8249

原始总能量

-118.8249

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

15.0969

总磁矩

9.9102

μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

Sc3Ga5 Mn3Nb2Ga ScGa3 Mn

计算时间

2022-07-24 15:25:55.829752

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: agm005140905).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005140905
data_agm005140905
_cell_length_a     3.98712
_cell_length_b     9.06018
_cell_length_c     9.06018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.29018
_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 0.00000 0.67715 0.17715 1.00000
  Sc2 Sc 0.00000 0.32285 0.82285 1.00000
  Sc3 Sc 0.00000 0.17715 0.32285 1.00000
  Sc4 Sc 0.00000 0.82285 0.67715 1.00000
  Mn1 Mn 0.00000 0.12020 0.62020 1.00000
  Mn2 Mn 0.00000 0.87980 0.37980 1.00000
  Mn3 Mn 0.00000 0.62020 0.87980 1.00000
  Mn4 Mn 0.00000 0.37980 0.12020 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.20698 0.06623 1.00000
  Ga2 Ga 0.50000 0.79302 0.93377 1.00000
  Ga3 Ga 0.50000 0.06623 0.79302 1.00000
  Ga4 Ga 0.50000 0.70698 0.43377 1.00000
  Ga5 Ga 0.50000 0.93377 0.20698 1.00000
  Ga6 Ga 0.50000 0.29302 0.56623 1.00000
  Ga7 Ga 0.50000 0.56623 0.70698 1.00000
  Ga8 Ga 0.50000 0.43377 0.29302 1.00000
  Ga9 Ga 0.50000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000

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