Fe2GeS4

Alexandria ALEX

Alex-ID: agm005258992 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Fe2GeS4

Alex-ID

agm005258992

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

442.61

Å³

晶胞参数 a

5.5960

晶胞参数 b

6.7678

晶胞参数 c

11.6868

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Fe2GeS4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.1665

eV/atom

形成能

-0.6516

eV/atom

校正后总能量

-170.4563

原始总能量

-159.8409

电子结构

间接带隙

0.2856

直接带隙

0.2947

费米能级态密度

3.6947

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C4_33_spg62

分解产物

GeS2 FeS

计算时间

2023-05-12 08:17:51.485776

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: agm005258992).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005258992
data_agm005258992
_cell_length_a     5.59600
_cell_length_b     6.76776
_cell_length_c     11.68677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       442.60631
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.50000 0.50000 0.50000 1.00000
  Fe5 Fe 0.99758 0.75000 0.26947 1.00000
  Fe6 Fe 0.49758 0.25000 0.23053 1.00000
  Fe7 Fe 0.00242 0.25000 0.73053 1.00000
  Fe8 Fe 0.50242 0.75000 0.76947 1.00000
  Ge1 Ge 0.94247 0.75000 0.59269 1.00000
  Ge2 Ge 0.44247 0.25000 0.90731 1.00000
  Ge3 Ge 0.05753 0.25000 0.40731 1.00000
  Ge4 Ge 0.55753 0.75000 0.09269 1.00000
  S1 S 0.75502 0.75000 0.92389 1.00000
  S2 S 0.25502 0.25000 0.57611 1.00000
  S3 S 0.24498 0.25000 0.07611 1.00000
  S4 S 0.74498 0.75000 0.42389 1.00000
  S5 S 0.15223 0.75000 0.09507 1.00000
  S6 S 0.65223 0.25000 0.40493 1.00000
  S7 S 0.84777 0.25000 0.90493 1.00000
  S8 S 0.34777 0.75000 0.59507 1.00000
  S9 S 0.24219 0.50945 0.83231 1.00000
  S10 S 0.74219 0.49055 0.66769 1.00000
  S11 S 0.75781 0.00945 0.16769 1.00000
  S12 S 0.25781 0.99055 0.33231 1.00000
  S13 S 0.74219 0.00945 0.66769 1.00000
  S14 S 0.24219 0.99055 0.83231 1.00000
  S15 S 0.25781 0.50945 0.33231 1.00000
  S16 S 0.75781 0.49055 0.16769 1.00000

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