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Hf4MnCrFeCoO12

Alexandria ALEX

Alex-ID: agm010541597 · 空间群: P1 (#1)

基础信息

化学式
Hf4MnCrFeCoO12
Alex-ID
agm010541597
元素数
6
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
244.96
ų
晶胞参数 a
5.3514
Å
晶胞参数 b
5.8364
Å
晶胞参数 c
9.5091
Å
α 角
72.11
°
β 角
106.73
°
γ 角
118.43
°

组成

元素组成(原子分数)
组成信息
化学式
Hf4MnCrFeCoO12
Hf
4.00 · 20.0%
Mn
1.00 · 5.0%
Cr
1.00 · 5.0%
Fe
1.00 · 5.0%
Co
1.00 · 5.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1265
eV/atom
形成能
-3.0433
eV/atom
校正后总能量
-194.5571
eV
原始总能量
-177.8288
eV

电子结构

间接带隙
1.5284
eV
直接带隙
1.5411
eV
费米能级态密度
-0.0001
总磁矩
16.0000
μB

其他信息

原型 ID

ABCDE4F12_2_spg1

分解产物

Mn(FeO2)2 MnCr2O4 HfO2 Co

计算时间

2024-05-30 21:09:40.216821

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: agm010541597).

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 agm010541597
data_agm010541597
_cell_length_a     5.35142
_cell_length_b     5.83641
_cell_length_c     9.50912
_cell_angle_alpha  72.10524
_cell_angle_beta   106.73025
_cell_angle_gamma  118.42963
_cell_volume       244.96342
_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
  Hf1 Hf 0.75868 0.91300 0.57478 1.00000
  Hf2 Hf 0.25357 0.40154 0.07263 1.00000
  Hf3 Hf 0.81433 0.67139 0.92596 1.00000
  Hf4 Hf 0.31410 0.17266 0.42356 1.00000
  Mn1 Mn 0.56984 0.93462 0.17983 1.00000
  Cr1 Cr 0.50249 0.15094 0.82219 1.00000
  Fe1 Fe 0.07030 0.44682 0.67110 1.00000
  Co1 Co 0.99854 0.63666 0.32366 1.00000
  O1 O 0.55263 0.48810 0.27899 1.00000
  O2 O 0.05115 0.98979 0.78033 1.00000
  O3 O 0.06333 0.30286 0.47392 1.00000
  O4 O 0.56612 0.78162 0.98785 1.00000
  O5 O 0.09930 0.64931 0.12132 1.00000
  O6 O 0.61474 0.17532 0.61718 1.00000
  O7 O 0.02868 0.07794 0.21960 1.00000
  O8 O 0.51362 0.60218 0.71817 1.00000
  O9 O 0.49299 0.27011 0.01286 1.00000
  O10 O 0.99964 0.78387 0.51684 1.00000
  O11 O 0.45444 0.90719 0.38554 1.00000
  O12 O 0.94974 0.40632 0.88078 1.00000
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