导航

HEAS Data Platform · 材料科学计算数据库

Th4Fe2S5O4

Alexandria ALEX

Alex-ID: agm009603733 · 空间群: P1 (#1)

基础信息

化学式
Th4Fe2S5O4
Alex-ID
agm009603733
元素数
4
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
285.52
ų
晶胞参数 a
3.9123
Å
晶胞参数 b
7.9494
Å
晶胞参数 c
9.5644
Å
α 角
102.51
°
β 角
100.22
°
γ 角
90.13
°

组成

元素组成(原子分数)
组成信息
化学式
Th4Fe2S5O4
Th
4.00 · 26.7%
Fe
2.00 · 13.3%
S
5.00 · 33.3%
O
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.2325
eV/atom
形成能
-2.6688
eV/atom
校正后总能量
-127.1170
eV
原始总能量
-115.5245
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0177
eV
费米能级态密度
3.8366
总磁矩
6.6519
μB

其他信息

原型 ID

A2B4C4D5_1_spg1

分解产物

ThSO FeS Fe

计算时间

2024-03-31 13:35:04

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: agm009603733).

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 agm009603733
data_agm009603733
_cell_length_a     3.91226
_cell_length_b     7.94943
_cell_length_c     9.56444
_cell_angle_alpha  102.51374
_cell_angle_beta   100.22226
_cell_angle_gamma  90.13028
_cell_volume       285.52315
_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 0.16067 0.58464 0.34280 1.00000
  Th2 Th 0.16990 0.08615 0.35809 1.00000
  Th3 Th 0.80293 0.41786 0.65855 1.00000
  Th4 Th 0.79328 0.90708 0.64558 1.00000
  Fe1 Fe 0.49557 0.32367 0.00258 1.00000
  Fe2 Fe 0.90441 0.76703 0.96334 1.00000
  S1 S 0.34602 0.72427 0.79460 1.00000
  S2 S 0.35007 0.17604 0.76305 1.00000
  S3 S 0.61631 0.29327 0.24221 1.00000
  S4 S 0.61459 0.82211 0.21167 1.00000
  S5 S 0.99816 0.48647 0.00796 1.00000
  O1 O 0.72972 0.62414 0.49787 1.00000
  O2 O 0.73615 0.12774 0.50674 1.00000
  O3 O 0.23675 0.38372 0.51299 1.00000
  O4 O 0.22946 0.86782 0.49197 1.00000
获取直接链接