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Ho4Cr3O12

Alexandria ALEX

Alex-ID: agm008273671 · 空间群: P1 (#1)

基础信息

化学式
Ho4Cr3O12
Alex-ID
agm008273671
元素数
3
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
239.02
ų
晶胞参数 a
6.2015
Å
晶胞参数 b
6.1945
Å
晶胞参数 c
6.4277
Å
α 角
96.55
°
β 角
98.61
°
γ 角
98.62
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4Cr3O12
Ho
4.00 · 21.1%
Cr
3.00 · 15.8%
O
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1134
eV/atom
形成能
-3.0103
eV/atom
校正后总能量
-163.8789
eV
原始总能量
-149.4124
eV

电子结构

间接带隙
1.2290
eV
直接带隙
1.3326
eV
费米能级态密度
-0.0012
总磁矩
5.9998
μB

其他信息

原型 ID

A3B4C12_24_spg1

分解产物

HoCrO4 HoCrO3 HoO2

计算时间

2024-05-30 18:06:17.058554

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: agm008273671).

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 agm008273671
data_agm008273671
_cell_length_a     6.20145
_cell_length_b     6.19452
_cell_length_c     6.42772
_cell_angle_alpha  96.54840
_cell_angle_beta   98.60741
_cell_angle_gamma  98.62058
_cell_volume       239.01800
_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
  Ho1 Ho 0.29110 0.60797 0.14017 1.00000
  Ho2 Ho 0.84417 0.67440 0.39536 1.00000
  Ho3 Ho 0.37032 0.88311 0.70827 1.00000
  Ho4 Ho 0.71095 0.38769 0.86219 1.00000
  Cr1 Cr 0.00133 0.98247 0.98261 1.00000
  Cr2 Cr 0.16966 0.36622 0.64577 1.00000
  Cr3 Cr 0.68571 0.13771 0.27550 1.00000
  O1 O 0.96645 0.10093 0.27863 1.00000
  O2 O 0.28925 0.95448 0.05025 1.00000
  O3 O 0.07928 0.30517 0.90920 1.00000
  O4 O 0.99565 0.87117 0.70252 1.00000
  O5 O 0.68664 0.04290 0.94862 1.00000
  O6 O 0.93275 0.68293 0.07194 1.00000
  O7 O 0.41675 0.57475 0.83037 1.00000
  O8 O 0.82820 0.35858 0.55171 1.00000
  O9 O 0.57118 0.87840 0.38243 1.00000
  O10 O 0.58935 0.39468 0.19398 1.00000
  O11 O 0.19109 0.58492 0.45779 1.00000
  O12 O 0.38018 0.21151 0.61270 1.00000
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