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Th3Fe4Ag7

Alexandria ALEX

Alex-ID: agm008430102 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Th3Fe4Ag7
Alex-ID
agm008430102
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
279.52
ų
晶胞参数 a
8.7829
Å
晶胞参数 b
8.7829
Å
晶胞参数 c
8.6276
Å
α 角
71.14
°
β 角
71.14
°
γ 角
26.44
°

组成

元素组成（原子分数）
组成信息
化学式
Th3Fe4Ag7
Th
3.00 · 21.4%
Fe
4.00 · 28.6%
Ag
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.3043
eV/atom
形成能
0.1954
eV/atom
校正后总能量
-73.3410
eV
原始总能量
-73.3410
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
11.7928
总磁矩
5.8466
μB

其他信息

原型 ID

A3B4C7_39_spg12

分解产物

ThFe5 Th14Ag51 ThAg2

计算时间

2024-05-29 02:43:48.716884

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: agm008430102).

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 agm008430102
data_agm008430102
_cell_length_a     8.78288
_cell_length_b     8.78288
_cell_length_c     8.62759
_cell_angle_alpha  71.14374
_cell_angle_beta   71.14374
_cell_angle_gamma  26.44002
_cell_volume       279.52416
_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 0.31633 0.31633 0.20978 1.00000
  Th2 Th 0.68367 0.68367 0.79022 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.72901 0.72901 0.08243 1.00000
  Fe2 Fe 0.27099 0.27099 0.91757 1.00000
  Fe3 Fe 0.89457 0.89457 0.34812 1.00000
  Fe4 Fe 0.10543 0.10543 0.65188 1.00000
  Ag1 Ag 0.33939 0.33939 0.57689 1.00000
  Ag2 Ag 0.49538 0.49538 0.78129 1.00000
  Ag3 Ag 0.87482 0.87482 0.84887 1.00000
  Ag4 Ag 0.66061 0.66061 0.42311 1.00000
  Ag5 Ag 0.12518 0.12518 0.15113 1.00000
  Ag6 Ag 0.00000 0.00000 0.00000 1.00000
  Ag7 Ag 0.50462 0.50462 0.21871 1.00000
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