CrFe7(GeO4)4

Alexandria ALEX

Alex-ID: agm008982011 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CrFe7(GeO4)4

Alex-ID

agm008982011

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

333.56

Å³

晶胞参数 a

5.0207

晶胞参数 b

6.1877

晶胞参数 c

10.7371

α 角

89.81

β 角

89.83

γ 角

90.35

组成

元素组成（原子分数）

组成信息

化学式

CrFe7(GeO4)4

1.00 · 3.6%

7.00 · 25.0%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.1688

eV/atom

形成能

-1.8017

eV/atom

校正后总能量

-217.1114

原始总能量

-184.7307

电子结构

间接带隙

0.1119

直接带隙

0.2415

费米能级态密度

2.0925

总磁矩

22.0008

μB

其他信息

原型 ID

AB4C7D16_5_spg2

分解产物

Cr2FeO4 Fe2GeO4 Ge GeO2

计算时间

2024-11-08 10:24:27.069005

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: agm008982011).

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 agm008982011
data_agm008982011
_cell_length_a     5.02071
_cell_length_b     6.18771
_cell_length_c     10.73711
_cell_angle_alpha  89.80912
_cell_angle_beta   89.83324
_cell_angle_gamma  90.34762
_cell_volume       333.55705
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.99146 0.74968 0.27637 1.00000
  Fe3 Fe 0.00854 0.25032 0.72363 1.00000
  Fe4 Fe 0.00000 0.50000 0.00000 1.00000
  Fe5 Fe 0.50000 0.00000 0.50000 1.00000
  Fe6 Fe 0.50401 0.75054 0.77794 1.00000
  Fe7 Fe 0.49599 0.24946 0.22206 1.00000
  Ge1 Ge 0.93809 0.25212 0.40332 1.00000
  Ge2 Ge 0.43544 0.75043 0.09592 1.00000
  Ge3 Ge 0.56456 0.24957 0.90408 1.00000
  Ge4 Ge 0.06191 0.74788 0.59668 1.00000
  O1 O 0.78656 0.75298 0.08978 1.00000
  O2 O 0.22225 0.73963 0.44545 1.00000
  O3 O 0.27796 0.97479 0.16870 1.00000
  O4 O 0.21344 0.24702 0.91022 1.00000
  O5 O 0.77775 0.26037 0.55455 1.00000
  O6 O 0.72204 0.02521 0.83130 1.00000
  O7 O 0.72551 0.47947 0.83611 1.00000
  O8 O 0.27449 0.52053 0.16389 1.00000
  O9 O 0.71003 0.75143 0.59166 1.00000
  O10 O 0.26482 0.75167 0.94673 1.00000
  O11 O 0.22194 0.97701 0.66437 1.00000
  O12 O 0.28997 0.24857 0.40834 1.00000
  O13 O 0.73518 0.24833 0.05327 1.00000
  O14 O 0.77806 0.02299 0.33563 1.00000
  O15 O 0.77273 0.47551 0.33162 1.00000
  O16 O 0.22727 0.52449 0.66838 1.00000

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