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HfScO4

Alexandria ALEX

Alex-ID: agm002173752 · 空间群: I4_1/amd (#141)

基础信息

化学式
HfScO4
Alex-ID
agm002173752
元素数
3
位点数
12
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
131.64
ų
晶胞参数 a
5.1785
Å
晶胞参数 b
5.1785
Å
晶胞参数 c
6.1241
Å
α 角
115.01
°
β 角
115.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HfScO4
Sc
2.00 · 16.7%
Hf
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1908
eV/atom
形成能
-3.5024
eV/atom
校正后总能量
-114.2641
eV
原始总能量
-108.6457
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
4.3817
总磁矩
1.3940
μB

其他信息

原型 ID

ABC4_7_spg141

分解产物

HfO4 Sc2O3 HfO2

计算时间

2018-06-15 18:06:46

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: agm002173752).

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 agm002173752
data_agm002173752
_cell_length_a     5.17847
_cell_length_b     5.17847
_cell_length_c     6.12411
_cell_angle_alpha  115.01060
_cell_angle_beta   115.01095
_cell_angle_gamma  90.00017
_cell_volume       131.63802
_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
  Sc1 Sc 0.12500 0.37502 0.75000 1.00000
  Sc2 Sc 0.87500 0.62498 0.25000 1.00000
  Hf1 Hf 0.37500 0.12500 0.25000 1.00000
  Hf2 Hf 0.62500 0.87500 0.75000 1.00000
  O1 O 0.00012 0.75550 0.00069 1.00000
  O2 O 0.74518 0.50012 0.50068 1.00000
  O3 O 0.25550 0.00056 0.50068 1.00000
  O4 O 0.49944 0.75482 0.99932 1.00000
  O5 O 0.50056 0.24518 0.00068 1.00000
  O6 O 0.74450 0.99944 0.49932 1.00000
  O7 O 0.25482 0.49988 0.49932 1.00000
  O8 O 0.99988 0.24450 0.99931 1.00000
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