导航

HEAS Data Platform · 材料科学计算数据库

Rb3La2O4

Alexandria ALEX

Alex-ID: agm005674622 · 空间群: C2/m (#12)

基础信息

化学式
Rb3La2O4
Alex-ID
agm005674622
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
252.28
ų
晶胞参数 a
3.6421
Å
晶胞参数 b
7.3917
Å
晶胞参数 c
10.7881
Å
α 角
115.46
°
β 角
90.00
°
γ 角
104.26
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3La2O4
Rb
3.00 · 33.3%
La
2.00 · 22.2%
O
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1566
eV/atom
形成能
-2.4820
eV/atom
校正后总能量
-54.9283
eV
原始总能量
-52.1191
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.2705
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_330_spg12

分解产物

RbLaO2 Rb

计算时间

2023-06-27 21:21:26.918366

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: agm005674622).

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 agm005674622
data_agm005674622
_cell_length_a     3.64213
_cell_length_b     7.39174
_cell_length_c     10.78809
_cell_angle_alpha  115.45708
_cell_angle_beta   90.00000
_cell_angle_gamma  104.26250
_cell_volume       252.28412
_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 0.41636 0.83272 0.57009 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.58364 0.16728 0.42991 1.00000
  La1 La 0.30473 0.60946 0.16474 1.00000
  La2 La 0.69527 0.39054 0.83526 1.00000
  O1 O 0.67846 0.35692 0.03846 1.00000
  O2 O 0.09201 0.18401 0.70650 1.00000
  O3 O 0.90799 0.81599 0.29350 1.00000
  O4 O 0.32154 0.64308 0.96154 1.00000
获取直接链接