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Rb2Pr4Cu4Te9

Alexandria ALEX

Alex-ID: agm009586402 · 空间群: C2/m (#12)

基础信息

化学式
Rb2Pr4Cu4Te9
Alex-ID
agm009586402
元素数
4
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
608.01
ų
晶胞参数 a
8.1758
Å
晶胞参数 b
8.1758
Å
晶胞参数 c
18.1346
Å
α 角
72.42
°
β 角
72.42
°
γ 角
31.89
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2Pr4Cu4Te9
Rb
2.00 · 10.5%
Pr
4.00 · 21.1%
Cu
4.00 · 21.1%
Te
9.00 · 47.4%

能量与稳定性

凸包上方能量
0.0368
eV/atom
形成能
-0.9707
eV/atom
校正后总能量
-84.4294
eV
原始总能量
-84.4294
eV

电子结构

间接带隙
0.2458
eV
直接带隙
0.5275
eV
费米能级态密度
0.3886
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C4D9_0_spg5

分解产物

Pr2Te5 RbPrTe2 Cu

计算时间

2024-03-04 14:06:10.142848

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: agm009586402).

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 agm009586402
data_agm009586402
_cell_length_a     8.17577
_cell_length_b     8.17577
_cell_length_c     18.13458
_cell_angle_alpha  72.42281
_cell_angle_beta   72.42281
_cell_angle_gamma  31.89219
_cell_volume       608.01261
_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 0.03148 0.03148 0.22954 1.00000
  Rb2 Rb 0.96852 0.96852 0.77046 1.00000
  Pr1 Pr 0.22898 0.22898 0.40030 1.00000
  Pr2 Pr 0.34423 0.34423 0.05632 1.00000
  Pr3 Pr 0.65577 0.65577 0.94368 1.00000
  Pr4 Pr 0.77102 0.77102 0.59970 1.00000
  Cu1 Cu 0.42107 0.42107 0.47800 1.00000
  Cu2 Cu 0.75890 0.75890 0.23069 1.00000
  Cu3 Cu 0.24110 0.24110 0.76931 1.00000
  Cu4 Cu 0.57893 0.57893 0.52200 1.00000
  Te1 Te 0.87144 0.87144 0.42129 1.00000
  Te2 Te 0.60056 0.60056 0.37113 1.00000
  Te3 Te 0.35002 0.35002 0.22604 1.00000
  Te4 Te 0.69592 0.69592 0.10855 1.00000
  Te5 Te 0.00000 0.00000 0.00000 1.00000
  Te6 Te 0.30408 0.30408 0.89145 1.00000
  Te7 Te 0.64998 0.64998 0.77396 1.00000
  Te8 Te 0.39944 0.39944 0.62887 1.00000
  Te9 Te 0.12856 0.12856 0.57871 1.00000
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