导航

HEAS Data Platform · 材料科学计算数据库

PrCr(BO3)2

Alexandria ALEX

Alex-ID: agm058506191 · 空间群: R-3 (#148)

基础信息

化学式
PrCr(BO3)2
Alex-ID
agm058506191
元素数
4
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
112.46
ų
晶胞参数 a
6.1054
Å
晶胞参数 b
6.1054
Å
晶胞参数 c
6.1054
Å
α 角
47.31
°
β 角
47.31
°
γ 角
47.31
°

组成

元素组成(原子分数)
组成信息
化学式
PrCr(BO3)2
Pr
1.00 · 10.0%
Cr
1.00 · 10.0%
B
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0101
eV/atom
形成能
-3.0238
eV/atom
校正后总能量
-87.7491
eV
原始总能量
-81.5224
eV

电子结构

间接带隙
3.1232
eV
直接带隙
3.2771
eV
费米能级态密度
0.0000
总磁矩
2.9996
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

PrBO3 PrCr3(BO3)4

计算时间

2024-12-25 17:47:56

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: agm058506191).

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 agm058506191
data_agm058506191
_cell_length_a     6.10543
_cell_length_b     6.10543
_cell_length_c     6.10543
_cell_angle_alpha  47.30642
_cell_angle_beta   47.30642
_cell_angle_gamma  47.30642
_cell_volume       112.46098
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  B1 B 0.23703 0.23703 0.23703 1.00000
  B2 B 0.76297 0.76297 0.76297 1.00000
  O1 O 0.93890 0.49897 0.28475 1.00000
  O2 O 0.49897 0.28475 0.93890 1.00000
  O3 O 0.28475 0.93890 0.49897 1.00000
  O4 O 0.50103 0.71525 0.06110 1.00000
  O5 O 0.71525 0.06110 0.50103 1.00000
  O6 O 0.06110 0.50103 0.71525 1.00000
获取直接链接