Rb3TbMgV2O8

Alexandria ALEX

Alex-ID: agm005239671 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Rb3TbMgV2O8

Alex-ID

agm005239671

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

281.48

Å³

晶胞参数 a

5.6735

晶胞参数 b

5.9570

晶胞参数 c

9.0550

α 角

96.96

β 角

89.49

γ 角

111.98

组成

元素组成（原子分数）

组成信息

化学式

Rb3TbMgV2O8

3.00 · 20.0%

1.00 · 6.7%

2.00 · 13.3%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.1578

eV/atom

形成能

-2.5579

eV/atom

校正后总能量

-105.4007

原始总能量

-96.4184

电子结构

间接带隙

1.5045

直接带隙

1.6157

费米能级态密度

-0.0001

总磁矩

2.0000

μB

其他信息

原型 ID

ABC2D3E8_46_spg1

分解产物

TbVO3 Rb3VO4 MgO

计算时间

2023-05-07 00:46:27.702130

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: agm005239671).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005239671
data_agm005239671
_cell_length_a     5.67352
_cell_length_b     5.95704
_cell_length_c     9.05496
_cell_angle_alpha  96.95691
_cell_angle_beta   89.49356
_cell_angle_gamma  111.98018
_cell_volume       281.47847
_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 0.59605 0.25259 0.81579 1.00000
  Rb2 Rb 0.30828 0.68826 0.22255 1.00000
  Rb3 Rb 0.93137 0.92460 0.00194 1.00000
  Tb1 Tb 0.05349 0.06708 0.47384 1.00000
  Mg1 Mg 0.90281 0.55049 0.55254 1.00000
  V1 V 0.64820 0.35276 0.27187 1.00000
  V2 V 0.36415 0.67635 0.72274 1.00000
  O1 O 0.77755 0.34117 0.09847 1.00000
  O2 O 0.34906 0.76890 0.91136 1.00000
  O3 O 0.77223 0.22702 0.41637 1.00000
  O4 O 0.22942 0.84830 0.60036 1.00000
  O5 O 0.82280 0.68358 0.36032 1.00000
  O6 O 0.09554 0.37344 0.66052 1.00000
  O7 O 0.30221 0.21060 0.28916 1.00000
  O8 O 0.66973 0.67026 0.67719 1.00000

获取直接链接