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Ba4HfZr3O12

Alexandria ALEX

Alex-ID: agm042527770 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ba4HfZr3O12
Alex-ID
agm042527770
元素数
4
位点数
20
空间群
P4/mmm (#123)
晶系
tetragonal
体积
305.47
ų
晶胞参数 a
4.2424
Å
晶胞参数 b
4.2424
Å
晶胞参数 c
16.9728
Å
α 角
90.00
°
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
Ba4HfZr3O12
Ba
4.00 · 20.0%
Hf
1.00 · 5.0%
Zr
3.00 · 15.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0018
eV/atom
形成能
-3.6765
eV/atom
校正后总能量
-176.3173
eV
原始总能量
-167.8898
eV

电子结构

间接带隙
3.0732
eV
直接带隙
3.2840
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D12_36_spg123

分解产物

Ba2HfZrO6 BaZrO3

计算时间

2024-11-10 15:47:18.118973

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: agm042527770).

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 agm042527770
data_agm042527770
_cell_length_a     4.24237
_cell_length_b     4.24237
_cell_length_c     16.97282
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.47158
_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
  Ba1 Ba 0.50000 0.50000 0.87635 1.00000
  Ba2 Ba 0.50000 0.50000 0.12365 1.00000
  Ba3 Ba 0.50000 0.50000 0.37442 1.00000
  Ba4 Ba 0.50000 0.50000 0.62558 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.24889 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.75111 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.24896 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
  O4 O 0.50000 0.00000 0.75104 1.00000
  O5 O 0.00000 0.00000 0.87695 1.00000
  O6 O 0.00000 0.00000 0.12305 1.00000
  O7 O 0.00000 0.00000 0.37439 1.00000
  O8 O 0.00000 0.00000 0.62561 1.00000
  O9 O 0.00000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.50000 0.24896 1.00000
  O11 O 0.00000 0.50000 0.50000 1.00000
  O12 O 0.00000 0.50000 0.75104 1.00000
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