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NdMnSi2Tc

Alexandria ALEX

Alex-ID: agm005019648 · 空间群: I-4m2 (#119)

基础信息

化学式
NdMnSi2Tc
Alex-ID
agm005019648
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
87.00
ų
晶胞参数 a
4.0654
Å
晶胞参数 b
4.0654
Å
晶胞参数 c
5.9979
Å
α 角
109.81
°
β 角
109.81
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdMnSi2Tc
Nd
1.00 · 20.0%
Mn
1.00 · 20.0%
Si
2.00 · 40.0%
Tc
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6099
eV/atom
校正后总能量
-38.2032
eV
原始总能量
-38.2032
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0194
eV
费米能级态密度
3.8745
总磁矩
2.4519
μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

NdMnSi2Tc

计算时间

2022-07-05 03:25:34.625630

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: agm005019648).

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 agm005019648
data_agm005019648
_cell_length_a     4.06539
_cell_length_b     4.06539
_cell_length_c     5.99787
_cell_angle_alpha  109.81002
_cell_angle_beta   109.81002
_cell_angle_gamma  90.00000
_cell_volume       87.00169
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.62254 0.62254 0.24508 1.00000
  Si2 Si 0.37746 0.37746 0.75492 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
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