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MgScNb

Alexandria ALEX

Alex-ID: agm005690906 · 空间群: P4/nmm (#129)

基础信息

化学式
MgScNb
Alex-ID
agm005690906
元素数
3
位点数
6
空间群
P4/nmm (#129)
晶系
tetragonal
体积
130.70
ų
晶胞参数 a
3.4191
Å
晶胞参数 b
3.4235
Å
晶胞参数 c
11.6681
Å
α 角
73.13
°
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
MgScNb
Mg
2.00 · 33.3%
Sc
2.00 · 33.3%
Nb
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0053
eV/atom
形成能
-0.0251
eV/atom
校正后总能量
-36.1422
eV
原始总能量
-36.1422
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
3.9442
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_260_spg129

分解产物

MgSc Nb

计算时间

2023-06-17 20:24:22.903345

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: agm005690906).

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 agm005690906
data_agm005690906
_cell_length_a     3.41915
_cell_length_b     3.42346
_cell_length_c     11.66809
_cell_angle_alpha  73.13118
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00001
_cell_volume       130.70209
_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
  Mg1 Mg 0.75000 0.33627 0.41434 1.00000
  Mg2 Mg 0.25000 0.66373 0.58566 1.00000
  Sc1 Sc 0.75000 0.97196 0.77920 1.00000
  Sc2 Sc 0.25000 0.02804 0.22080 1.00000
  Nb1 Nb 0.75000 0.68870 0.06106 1.00000
  Nb2 Nb 0.25000 0.31130 0.93894 1.00000
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