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Rb3LiTbV2O8

Alexandria ALEX

Alex-ID: agm005246168 · 空间群: P1 (#1)

基础信息

化学式
Rb3LiTbV2O8
Alex-ID
agm005246168
元素数
5
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
260.67
ų
晶胞参数 a
6.1219
Å
晶胞参数 b
6.1899
Å
晶胞参数 c
7.9382
Å
α 角
83.47
°
β 角
85.68
°
γ 角
60.74
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3LiTbV2O8
Rb
3.00 · 20.0%
Li
1.00 · 6.7%
Tb
1.00 · 6.7%
V
2.00 · 13.3%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0823
eV/atom
形成能
-2.5769
eV/atom
校正后总能量
-106.0046
eV
原始总能量
-97.0223
eV

电子结构

间接带隙
1.1410
eV
直接带隙
1.3072
eV
费米能级态密度
-0.0040
总磁矩
1.0000
μB

其他信息

原型 ID

ABC2D3E8_41_spg1

分解产物

Rb2LiVO4 Rb3TbV2O8 TbVO3 Rb3VO4 Tb2O3

计算时间

2023-05-06 23:07:17.509764

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: agm005246168).

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 agm005246168
data_agm005246168
_cell_length_a     6.12190
_cell_length_b     6.18993
_cell_length_c     7.93816
_cell_angle_alpha  83.46975
_cell_angle_beta   85.68055
_cell_angle_gamma  60.74275
_cell_volume       260.66637
_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 0.66956 0.65070 0.68743 1.00000
  Rb2 Rb 0.36031 0.36137 0.32463 1.00000
  Rb3 Rb 0.04139 0.88127 0.97081 1.00000
  Li1 Li 0.99550 0.34642 0.09808 1.00000
  Tb1 Tb 0.99920 0.01215 0.48886 1.00000
  V1 V 0.66248 0.71314 0.25153 1.00000
  V2 V 0.32973 0.30639 0.75380 1.00000
  O1 O 0.71749 0.66281 0.03496 1.00000
  O2 O 0.28855 0.30710 0.97183 1.00000
  O3 O 0.81000 0.87347 0.33720 1.00000
  O4 O 0.18553 0.15227 0.67723 1.00000
  O5 O 0.33528 0.85709 0.32355 1.00000
  O6 O 0.64765 0.16283 0.68868 1.00000
  O7 O 0.85588 0.37636 0.33391 1.00000
  O8 O 0.18479 0.61786 0.66583 1.00000
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