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MgNbCl2

Alexandria ALEX

Alex-ID: agm002850797 · 空间群: I-42d (#122)

基础信息

化学式
MgNbCl2
Alex-ID
agm002850797
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
190.34
ų
晶胞参数 a
5.8029
Å
晶胞参数 b
5.8029
Å
晶胞参数 c
6.9848
Å
α 角
65.46
°
β 角
65.46
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MgNbCl2
Nb
2.00 · 25.0%
Mg
2.00 · 25.0%
Cl
4.00 · 50.0%

能量与稳定性

凸包上方能量
1.4502
eV/atom
形成能
-0.2405
eV/atom
校正后总能量
-30.2680
eV
原始总能量
-30.2680
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0125
eV
费米能级态密度
6.5519
总磁矩
5.0559
μB

其他信息

原型 ID

ABC2_7_spg122

分解产物

Nb MgCl2

计算时间

2016-01-26 09:11:13

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: agm002850797).

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 agm002850797
data_agm002850797
_cell_length_a     5.80288
_cell_length_b     5.80288
_cell_length_c     6.98484
_cell_angle_alpha  65.45605
_cell_angle_beta   65.45605
_cell_angle_gamma  90.00000
_cell_volume       190.34076
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.60361 0.12500 0.25000 1.00000
  Cl2 Cl 0.14639 0.62500 0.25000 1.00000
  Cl3 Cl 0.37500 0.39639 0.75000 1.00000
  Cl4 Cl 0.87500 0.85361 0.75000 1.00000
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