导航

HEAS Data Platform · 材料科学计算数据库

Rb3PmEr3Te8

Alexandria ALEX

Alex-ID: agm004697993 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Rb3PmEr3Te8
Alex-ID
agm004697993
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
593.71
ų
晶胞参数 a
8.8228
Å
晶胞参数 b
8.8269
Å
晶胞参数 c
10.1723
Å
α 角
115.74
°
β 角
90.00
°
γ 角
119.98
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3PmEr3Te8
Rb
3.00 · 20.0%
Pm
1.00 · 6.7%
Er
3.00 · 20.0%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0369
eV/atom
形成能
-1.3083
eV/atom
校正后总能量
-66.1004
eV
原始总能量
-66.1004
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
7.1774
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

RbEr3Te5 Pm2Te5 RbPmTe2 RbErTe2

计算时间

2023-02-12 19:11:42.654681

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: agm004697993).

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 agm004697993
data_agm004697993
_cell_length_a     8.82280
_cell_length_b     8.82687
_cell_length_c     10.17233
_cell_angle_alpha  115.73657
_cell_angle_beta   90.00007
_cell_angle_gamma  119.98425
_cell_volume       593.71367
_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 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.26732 0.53464 0.30207 1.00000
  Te2 Te 0.73268 0.46536 0.69793 1.00000
  Te3 Te 0.76108 0.52211 0.29899 1.00000
  Te4 Te 0.23892 0.47789 0.70101 1.00000
  Te5 Te 0.76099 0.03769 0.29894 1.00000
  Te6 Te 0.23901 0.96231 0.70106 1.00000
  Te7 Te 0.27667 0.03766 0.29897 1.00000
  Te8 Te 0.72333 0.96234 0.70103 1.00000
获取直接链接