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SrEuHoSbO6

Alexandria ALEX

Alex-ID: agm082396965 · 空间群: P-1 (#2)

基础信息

化学式
SrEuHoSbO6
Alex-ID
agm082396965
元素数
5
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
286.89
ų
晶胞参数 a
5.8374
Å
晶胞参数 b
5.9223
Å
晶胞参数 c
8.2986
Å
α 角
90.04
°
β 角
89.78
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
SrEuHoSbO6
Sr
2.00 · 10.0%
Eu
2.00 · 10.0%
Ho
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0339
eV/atom
形成能
-3.1018
eV/atom
校正后总能量
-162.8645
eV
原始总能量
-154.4370
eV

电子结构

间接带隙
0.0002
eV
直接带隙
0.0142
eV
费米能级态密度
28.2238
总磁矩
13.9379
μB

其他信息

原型 ID

ABCDE6_47_spg2

分解产物

Sr2HoSbO6 Eu3SbO6 Ho3Sb5O12 Ho2O3

计算时间

2025-02-25 15:38:15

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: agm082396965).

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 agm082396965
data_agm082396965
_cell_length_a     5.83737
_cell_length_b     5.92232
_cell_length_c     8.29859
_cell_angle_alpha  90.03967
_cell_angle_beta   89.77972
_cell_angle_gamma  89.98666
_cell_volume       286.88688
_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
  Sr1 Sr 0.49088 0.46307 0.24996 1.00000
  Sr2 Sr 0.50912 0.53693 0.75004 1.00000
  Eu1 Eu 0.01082 0.96096 0.25036 1.00000
  Eu2 Eu 0.98918 0.03904 0.74964 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.72500 0.29978 0.54110 1.00000
  O2 O 0.27500 0.70022 0.45890 1.00000
  O3 O 0.58811 0.02130 0.23625 1.00000
  O4 O 0.41189 0.97870 0.76375 1.00000
  O5 O 0.22522 0.19983 0.04571 1.00000
  O6 O 0.77478 0.80017 0.95429 1.00000
  O7 O 0.19525 0.22302 0.45249 1.00000
  O8 O 0.80475 0.77698 0.54751 1.00000
  O9 O 0.69823 0.27427 0.95431 1.00000
  O10 O 0.30177 0.72573 0.04569 1.00000
  O11 O 0.91935 0.52973 0.26366 1.00000
  O12 O 0.08065 0.47027 0.73634 1.00000
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