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BaZr(SO4)3

Alexandria ALEX

Alex-ID: agm075779529 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式
BaZr(SO4)3
Alex-ID
agm075779529
元素数
4
位点数
34
空间群
R3c (#161)
晶系
trigonal
体积
561.83
ų
晶胞参数 a
9.0434
Å
晶胞参数 b
9.0434
Å
晶胞参数 c
9.0434
Å
α 角
63.36
°
β 角
63.36
°
γ 角
63.36
°

组成

元素组成（原子分数）
组成信息
化学式
BaZr(SO4)3
Ba
2.00 · 5.9%
Zr
2.00 · 5.9%
S
6.00 · 17.6%
O
24.00 · 70.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.6001
eV/atom
校正后总能量
-253.1077
eV
原始总能量
-232.2720
eV

电子结构

间接带隙
3.9812
eV
直接带隙
4.0074
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D12_0_spg161

分解产物

BaZr(SO4)3

计算时间

2025-01-09 20:22:15

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: agm075779529).

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 agm075779529
data_agm075779529
_cell_length_a     9.04341
_cell_length_b     9.04341
_cell_length_c     9.04341
_cell_angle_alpha  63.35556
_cell_angle_beta   63.35556
_cell_angle_gamma  63.35556
_cell_volume       561.82709
_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 0.58790 0.58790 0.58790 1.00000
  Ba2 Ba 0.08790 0.08790 0.08790 1.00000
  Zr1 Zr 0.34821 0.34821 0.34821 1.00000
  Zr2 Zr 0.84821 0.84821 0.84821 1.00000
  S1 S 0.51776 0.16893 0.00766 1.00000
  S2 S 0.16893 0.00766 0.51776 1.00000
  S3 S 0.00766 0.51776 0.16893 1.00000
  S4 S 0.01776 0.50766 0.66893 1.00000
  S5 S 0.66893 0.01776 0.50766 1.00000
  S6 S 0.50766 0.66893 0.01776 1.00000
  O1 O 0.04387 0.97207 0.70350 1.00000
  O2 O 0.97207 0.70350 0.04387 1.00000
  O3 O 0.70350 0.04387 0.97207 1.00000
  O4 O 0.54387 0.20350 0.47207 1.00000
  O5 O 0.47207 0.54387 0.20350 1.00000
  O6 O 0.20350 0.47207 0.54387 1.00000
  O7 O 0.07349 0.07391 0.39650 1.00000
  O8 O 0.07391 0.39650 0.07349 1.00000
  O9 O 0.39650 0.07349 0.07391 1.00000
  O10 O 0.57349 0.89650 0.57391 1.00000
  O11 O 0.57391 0.57349 0.89650 1.00000
  O12 O 0.89650 0.57391 0.57349 1.00000
  O13 O 0.23020 0.14913 0.49774 1.00000
  O14 O 0.14913 0.49774 0.23020 1.00000
  O15 O 0.49774 0.23020 0.14913 1.00000
  O16 O 0.73020 0.99774 0.64913 1.00000
  O17 O 0.64913 0.73020 0.99774 1.00000
  O18 O 0.99774 0.64913 0.73020 1.00000
  O19 O 0.50308 0.31424 0.84938 1.00000
  O20 O 0.31424 0.84938 0.50308 1.00000
  O21 O 0.84938 0.50308 0.31424 1.00000
  O22 O 0.00308 0.34938 0.81424 1.00000
  O23 O 0.81424 0.00308 0.34938 1.00000
  O24 O 0.34938 0.81424 0.00308 1.00000
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