BaSrPrHfO6

Alexandria ALEX

Alex-ID: agm005223082 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BaSrPrHfO6

Alex-ID

agm005223082

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

328.43

Å³

晶胞参数 a

6.1084

晶胞参数 b

6.1984

晶胞参数 c

8.6750

α 角

89.68

β 角

89.55

γ 角

89.72

组成

元素组成（原子分数）

组成信息

化学式

BaSrPrHfO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.1194

eV/atom

形成能

-3.3731

eV/atom

校正后总能量

-163.6594

原始总能量

-155.2319

电子结构

间接带隙

0.0000

直接带隙

0.0076

费米能级态密度

18.7236

总磁矩

2.2403

μB

其他信息

原型 ID

ABCDE6_4_spg7

分解产物

PrO2 BaHfO3 SrO

计算时间

2023-05-08 12:53:43.155918

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: agm005223082).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005223082
data_agm005223082
_cell_length_a     6.10839
_cell_length_b     6.19836
_cell_length_c     8.67503
_cell_angle_alpha  89.68360
_cell_angle_beta   89.54967
_cell_angle_gamma  89.72093
_cell_volume       328.43476
_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 0.00826 0.03270 0.74934 1.00000
  Ba2 Ba 0.99174 0.96730 0.25066 1.00000
  Sr1 Sr 0.48480 0.53978 0.74959 1.00000
  Sr2 Sr 0.51520 0.46022 0.25041 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.50000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  O1 O 0.79870 0.23510 0.04711 1.00000
  O2 O 0.69046 0.72552 0.44399 1.00000
  O3 O 0.20130 0.76490 0.95289 1.00000
  O4 O 0.30954 0.27448 0.55601 1.00000
  O5 O 0.73067 0.69885 0.05403 1.00000
  O6 O 0.77107 0.19930 0.46331 1.00000
  O7 O 0.26933 0.30115 0.94597 1.00000
  O8 O 0.22893 0.80070 0.53669 1.00000
  O9 O 0.57731 0.95123 0.73272 1.00000
  O10 O 0.90008 0.48565 0.76799 1.00000
  O11 O 0.42269 0.04877 0.26728 1.00000
  O12 O 0.09992 0.51435 0.23201 1.00000

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