Cr2Ga4I9

Alexandria ALEX

Alex-ID: agm011790337 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Cr2Ga4I9

Alex-ID

agm011790337

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,208.30

Å³

晶胞参数 a

8.1304

晶胞参数 b

8.1304

晶胞参数 c

22.5019

α 角

100.89

β 角

100.89

γ 角

56.27

组成

元素组成（原子分数）

组成信息

化学式

Cr2Ga4I9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.1237

eV/atom

形成能

-0.2800

eV/atom

校正后总能量

-99.0298

原始总能量

-99.0298

电子结构

间接带隙

0.0000

直接带隙

0.0530

费米能级态密度

9.8992

总磁矩

13.9979

μB

其他信息

原型 ID

A2B4C9_119_spg15

分解产物

GaI2 Cr CrI3

计算时间

2024-06-24 11:22:55.576596

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: agm011790337).

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 agm011790337
data_agm011790337
_cell_length_a     8.13041
_cell_length_b     8.13041
_cell_length_c     22.50188
_cell_angle_alpha  100.88882
_cell_angle_beta   100.88882
_cell_angle_gamma  56.26697
_cell_volume       1208.30282
_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 0.13005 0.84366 0.64830 1.00000
  Cr2 Cr 0.15634 0.86995 0.85170 1.00000
  Cr3 Cr 0.86995 0.15634 0.35170 1.00000
  Cr4 Cr 0.84366 0.13005 0.14830 1.00000
  Ga1 Ga 0.54515 0.69207 0.08026 1.00000
  Ga2 Ga 0.69207 0.54515 0.58026 1.00000
  Ga3 Ga 0.45485 0.30793 0.91974 1.00000
  Ga4 Ga 0.84316 0.54753 0.82605 1.00000
  Ga5 Ga 0.30793 0.45485 0.41974 1.00000
  Ga6 Ga 0.45247 0.15684 0.67395 1.00000
  Ga7 Ga 0.54753 0.84316 0.32605 1.00000
  Ga8 Ga 0.15684 0.45247 0.17395 1.00000
  I1 I 0.76416 0.48823 0.21032 1.00000
  I2 I 0.51177 0.23584 0.28968 1.00000
  I3 I 0.06720 0.93280 0.25000 1.00000
  I4 I 0.23584 0.51177 0.78968 1.00000
  I5 I 0.48823 0.76416 0.71032 1.00000
  I6 I 0.93280 0.06720 0.75000 1.00000
  I7 I 0.32944 0.49293 0.57554 1.00000
  I8 I 0.10458 0.12970 0.59276 1.00000
  I9 I 0.78585 0.88920 0.58814 1.00000
  I10 I 0.50707 0.67056 0.92446 1.00000
  I11 I 0.87030 0.89542 0.90724 1.00000
  I12 I 0.11080 0.21415 0.91186 1.00000
  I13 I 0.67056 0.50707 0.42446 1.00000
  I14 I 0.89542 0.87030 0.40724 1.00000
  I15 I 0.21415 0.11080 0.41186 1.00000
  I16 I 0.49293 0.32944 0.07554 1.00000
  I17 I 0.12970 0.10458 0.09276 1.00000
  I18 I 0.88920 0.78585 0.08814 1.00000

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