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InFeClO2

Alexandria ALEX

Alex-ID: agm005014439 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
InFeClO2
Alex-ID
agm005014439
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
191.28
ų
晶胞参数 a
4.2127
Å
晶胞参数 b
6.2981
Å
晶胞参数 c
7.2541
Å
α 角
83.65
°
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
InFeClO2
In
2.00 · 20.0%
Fe
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1246
eV/atom
形成能
-1.6288
eV/atom
校正后总能量
-61.0930
eV
原始总能量
-52.8178
eV

电子结构

间接带隙
0.7053
eV
直接带隙
0.7119
eV
费米能级态密度
-0.0976
总磁矩
8.0329
μB

其他信息

原型 ID

ABCD2_1939_spg11

分解产物

Fe2Cl2O In2O3

计算时间

2022-07-04 21:26:57.741260

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: agm005014439).

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 agm005014439
data_agm005014439
_cell_length_a     4.21269
_cell_length_b     6.29806
_cell_length_c     7.25414
_cell_angle_alpha  83.64751
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.28316
_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
  In1 In 0.75000 0.17283 0.58360 1.00000
  In2 In 0.25000 0.82717 0.41640 1.00000
  Fe1 Fe 0.25000 0.94234 0.86630 1.00000
  Fe2 Fe 0.75000 0.05766 0.13370 1.00000
  Cl1 Cl 0.75000 0.42152 0.28833 1.00000
  Cl2 Cl 0.25000 0.57848 0.71167 1.00000
  O1 O 0.75000 0.04038 0.86187 1.00000
  O2 O 0.25000 0.95962 0.13813 1.00000
  O3 O 0.25000 0.08972 0.59506 1.00000
  O4 O 0.75000 0.91028 0.40494 1.00000
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