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ThNbFeGe2

Alexandria ALEX

Alex-ID: agm005017077 · 空间群: I-4m2 (#119)

基础信息

化学式
ThNbFeGe2
Alex-ID
agm005017077
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
96.59
ų
晶胞参数 a
4.0722
Å
晶胞参数 b
4.0722
Å
晶胞参数 c
6.4975
Å
α 角
108.26
°
β 角
108.26
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ThNbFeGe2
Th
1.00 · 20.0%
Nb
1.00 · 20.0%
Fe
1.00 · 20.0%
Ge
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.1296
eV/atom
形成能
-0.4404
eV/atom
校正后总能量
-37.3913
eV
原始总能量
-37.3913
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0074
eV
费米能级态密度
3.6466
总磁矩
2.5026
μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

Th(FeGe)2 Th2Nb3Ge4 ThNb(FeGe)2

计算时间

2022-07-04 05:39:20.928726

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: agm005017077).

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 agm005017077
data_agm005017077
_cell_length_a     4.07224
_cell_length_b     4.07224
_cell_length_c     6.49748
_cell_angle_alpha  108.26248
_cell_angle_beta   108.26248
_cell_angle_gamma  90.00000
_cell_volume       96.58977
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.61289 0.61289 0.22578 1.00000
  Ge2 Ge 0.38711 0.38711 0.77422 1.00000
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