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Mg2Np5Ti2

Alexandria ALEX

Alex-ID: agm010044765 · 空间群: P-1 (#2)

基础信息

化学式
Mg2Np5Ti2
Alex-ID
agm010044765
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
169.04
ų
晶胞参数 a
5.4114
Å
晶胞参数 b
5.7833
Å
晶胞参数 c
5.4554
Å
α 角
97.03
°
β 角
90.23
°
γ 角
86.04
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Np5Ti2
Mg
2.00 · 22.2%
Np
5.00 · 55.6%
Ti
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.2185
eV/atom
形成能
0.2185
eV/atom
校正后总能量
-81.7166
eV
原始总能量
-81.7166
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0088
eV
费米能级态密度
15.8917
总磁矩
-0.5663
μB

其他信息

原型 ID

A2B2C5_557_spg2

分解产物

Mg Np Ti

计算时间

2024-03-29 00:28:26

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: agm010044765).

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 agm010044765
data_agm010044765
_cell_length_a     5.41138
_cell_length_b     5.78328
_cell_length_c     5.45535
_cell_angle_alpha  97.03187
_cell_angle_beta   90.22928
_cell_angle_gamma  86.03713
_cell_volume       169.03732
_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 0.98264 0.46984 0.75367 1.00000
  Mg2 Mg 0.01736 0.53016 0.24633 1.00000
  Np1 Np 0.55086 0.28501 0.43448 1.00000
  Np2 Np 0.44914 0.71499 0.56552 1.00000
  Np3 Np 0.80615 0.95388 0.58859 1.00000
  Np4 Np 0.19385 0.04612 0.41141 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.52076 0.75025 0.03465 1.00000
  Ti2 Ti 0.47924 0.24975 0.96535 1.00000
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