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Rb4Tb3ErO8

Alexandria ALEX

Alex-ID: agm045114533 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Rb4Tb3ErO8
Alex-ID
agm045114533
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
281.47
ų
晶胞参数 a
7.7202
Å
晶胞参数 b
7.7202
Å
晶胞参数 c
7.7202
Å
α 角
54.22
°
β 角
54.22
°
γ 角
54.22
°

组成

元素组成（原子分数）
组成信息
化学式
Rb4Tb3ErO8
Rb
4.00 · 25.0%
Tb
3.00 · 18.8%
Er
1.00 · 6.3%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0023
eV/atom
形成能
-3.0421
eV/atom
校正后总能量
-110.6690
eV
原始总能量
-105.0507
eV

电子结构

间接带隙
3.5751
eV
直接带隙
3.5751
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

RbErO2 RbTbO2

计算时间

2025-02-06 07:11:54

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: agm045114533).

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 agm045114533
data_agm045114533
_cell_length_a     7.72020
_cell_length_b     7.72020
_cell_length_c     7.72020
_cell_angle_alpha  54.21916
_cell_angle_beta   54.21916
_cell_angle_gamma  54.21916
_cell_volume       281.46781
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 0.50000 0.00000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  O1 O 0.72341 0.22849 0.72341 1.00000
  O2 O 0.72341 0.72341 0.22849 1.00000
  O3 O 0.77466 0.77466 0.77466 1.00000
  O4 O 0.22849 0.72341 0.72341 1.00000
  O5 O 0.77151 0.27659 0.27659 1.00000
  O6 O 0.22534 0.22534 0.22534 1.00000
  O7 O 0.27659 0.27659 0.77151 1.00000
  O8 O 0.27659 0.77151 0.27659 1.00000
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