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ErCr3(BO3)4

Alexandria ALEX

Alex-ID: agm010978124 · 空间群: R32 (#155)

基础信息

化学式
ErCr3(BO3)4
Alex-ID
agm010978124
元素数
4
位点数
20
空间群
R32 (#155)
晶系
trigonal
体积
200.82
ų
晶胞参数 a
6.0763
Å
晶胞参数 b
6.0763
Å
晶胞参数 c
6.0763
Å
α 角
103.83
°
β 角
103.83
°
γ 角
103.83
°

组成

元素组成(原子分数)
组成信息
化学式
ErCr3(BO3)4
Er
1.00 · 5.0%
Cr
3.00 · 15.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0137
eV/atom
形成能
-2.8361
eV/atom
校正后总能量
-176.3640
eV
原始总能量
-161.8975
eV

电子结构

间接带隙
2.9317
eV
直接带隙
2.9317
eV
费米能级态密度
0.0000
总磁矩
8.9990
μB

其他信息

原型 ID

AB3C4D12_124_spg1

分解产物

CrBO3 ErBO3

计算时间

2024-12-02 21:51:39

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: agm010978124).

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 agm010978124
data_agm010978124
_cell_length_a     6.07628
_cell_length_b     6.07628
_cell_length_c     6.07628
_cell_angle_alpha  103.82891
_cell_angle_beta   103.82891
_cell_angle_gamma  103.82891
_cell_volume       200.82049
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.44699 0.00000 0.55301 1.00000
  Cr2 Cr 0.00000 0.55301 0.44699 1.00000
  Cr3 Cr 0.55301 0.44699 0.00000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  B2 B 0.94599 0.05401 0.50000 1.00000
  B3 B 0.05401 0.50000 0.94599 1.00000
  B4 B 0.50000 0.94599 0.05401 1.00000
  O1 O 0.35556 0.64444 0.50000 1.00000
  O2 O 0.64444 0.50000 0.35556 1.00000
  O3 O 0.50000 0.35556 0.64444 1.00000
  O4 O 0.09099 0.90901 0.50000 1.00000
  O5 O 0.90901 0.50000 0.09099 1.00000
  O6 O 0.50000 0.09099 0.90901 1.00000
  O7 O 0.79496 0.03148 0.63616 1.00000
  O8 O 0.03148 0.63616 0.79496 1.00000
  O9 O 0.63616 0.79496 0.03148 1.00000
  O10 O 0.20504 0.36384 0.96852 1.00000
  O11 O 0.96852 0.20504 0.36384 1.00000
  O12 O 0.36384 0.96852 0.20504 1.00000
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