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Th4FeSn

Alexandria ALEX

Alex-ID: agm005823331 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Th4FeSn
Alex-ID
agm005823331
元素数
3
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
339.75
ų
晶胞参数 a
5.9992
Å
晶胞参数 b
6.7889
Å
晶胞参数 c
8.4993
Å
α 角
90.00
°
β 角
101.04
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th4FeSn
Th
8.00 · 66.7%
Fe
2.00 · 16.7%
Sn
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0781
eV/atom
形成能
-0.2088
eV/atom
校正后总能量
-86.8159
eV
原始总能量
-86.8159
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0158
eV
费米能级态密度
11.7345
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1227_spg11

分解产物

Th3Sn2 Th7Fe3 Th

计算时间

2023-08-05 01:01:37.909619

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: agm005823331).

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 agm005823331
data_agm005823331
_cell_length_a     5.99923
_cell_length_b     6.78894
_cell_length_c     8.49929
_cell_angle_alpha  90.00000
_cell_angle_beta   101.04334
_cell_angle_gamma  90.00000
_cell_volume       339.75304
_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 0.17183 0.25000 0.36289 1.00000
  Th2 Th 0.82817 0.75000 0.63711 1.00000
  Th3 Th 0.89531 0.25000 0.94841 1.00000
  Th4 Th 0.10469 0.75000 0.05159 1.00000
  Th5 Th 0.62071 0.98733 0.22040 1.00000
  Th6 Th 0.37929 0.48733 0.77960 1.00000
  Th7 Th 0.62071 0.51267 0.22040 1.00000
  Th8 Th 0.37929 0.01267 0.77960 1.00000
  Fe1 Fe 0.33105 0.25000 0.06640 1.00000
  Fe2 Fe 0.66895 0.75000 0.93360 1.00000
  Sn1 Sn 0.74941 0.25000 0.56333 1.00000
  Sn2 Sn 0.25059 0.75000 0.43667 1.00000
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