Fe3GeI9

Alexandria ALEX

Alex-ID: agm005994475 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Fe3GeI9

Alex-ID

agm005994475

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

1,137.41

Å³

晶胞参数 a

10.1079

晶胞参数 b

11.2398

晶胞参数 c

12.3311

α 角

75.38

β 角

65.80

γ 角

63.28

组成

元素组成（原子分数）

组成信息

化学式

Fe3GeI9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0878

eV/atom

形成能

-0.1288

eV/atom

校正后总能量

-91.2623

原始总能量

-91.2623

电子结构

间接带隙

0.0243

直接带隙

0.0261

费米能级态密度

21.5501

总磁矩

26.0000

μB

其他信息

原型 ID

AB3C9_164_spg9

分解产物

GeI4 GeI2 FeI2

计算时间

2023-08-09 22:36:42.713948

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: agm005994475).

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 agm005994475
data_agm005994475
_cell_length_a     10.10791
_cell_length_b     11.23983
_cell_length_c     12.33110
_cell_angle_alpha  75.37988
_cell_angle_beta   65.80433
_cell_angle_gamma  63.27899
_cell_volume       1137.41339
_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 0.81374 0.54937 0.67464 1.00000
  Fe2 Fe 0.96225 0.04937 0.17464 1.00000
  Fe3 Fe 0.99584 0.95159 0.83254 1.00000
  Fe4 Fe 0.22003 0.45159 0.33254 1.00000
  Fe5 Fe 0.59882 0.24239 0.71652 1.00000
  Fe6 Fe 0.44226 0.74239 0.21652 1.00000
  Ge1 Ge 0.00978 0.51390 0.00961 1.00000
  Ge2 Ge 0.46671 0.01390 0.50961 1.00000
  I1 I 0.30183 0.19614 0.34399 1.00000
  I2 I 0.15804 0.69614 0.84399 1.00000
  I3 I 0.39013 0.29837 0.92141 1.00000
  I4 I 0.39009 0.79837 0.42141 1.00000
  I5 I 0.17004 0.08530 0.71475 1.00000
  I6 I 0.02990 0.58530 0.21475 1.00000
  I7 I 0.71140 0.74562 0.06307 1.00000
  I8 I 0.47991 0.24562 0.56307 1.00000
  I9 I 0.82820 0.93618 0.36884 1.00000
  I10 I 0.86678 0.43618 0.86884 1.00000
  I11 I 0.58320 0.77789 0.69997 1.00000
  I12 I 0.93894 0.27789 0.19997 1.00000
  I13 I 0.48005 0.49431 0.21759 1.00000
  I14 I 0.80805 0.99431 0.71759 1.00000
  I15 I 0.75877 0.39410 0.58523 1.00000
  I16 I 0.26191 0.89410 0.08523 1.00000
  I17 I 0.81618 0.07234 0.02968 1.00000
  I18 I 0.08181 0.57234 0.52968 1.00000

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