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PrCd(TeO4)2

Alexandria ALEX

Alex-ID: agm004887014 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
PrCd(TeO4)2
Alex-ID
agm004887014
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
196.59
ų
晶胞参数 a
6.3563
Å
晶胞参数 b
6.3563
Å
晶胞参数 c
6.3563
Å
α 角
107.07
°
β 角
107.07
°
γ 角
114.38
°

组成

元素组成（原子分数）
组成信息
化学式
PrCd(TeO4)2
Pr
1.00 · 8.3%
Cd
1.00 · 8.3%
Te
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1786
eV/atom
形成能
-1.8459
eV/atom
校正后总能量
-73.8079
eV
原始总能量
-68.1895
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
2.6314
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_243_spg82

分解产物

Pr2TeO6 CdTeO4 TeO2

计算时间

2023-01-01 22:23:28.266254

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: agm004887014).

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 agm004887014
data_agm004887014
_cell_length_a     6.35626
_cell_length_b     6.35626
_cell_length_c     6.35626
_cell_angle_alpha  107.07310
_cell_angle_beta   107.07310
_cell_angle_gamma  114.38190
_cell_volume       196.59055
_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
  Pr1 Pr 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75000 0.25000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  O1 O 0.37911 0.06410 0.31501 1.00000
  O2 O 0.31701 0.50199 0.18499 1.00000
  O3 O 0.31701 0.13202 0.81501 1.00000
  O4 O 0.74909 0.06410 0.68499 1.00000
  O5 O 0.86798 0.68299 0.18499 1.00000
  O6 O 0.93590 0.25091 0.31501 1.00000
  O7 O 0.93590 0.62089 0.68499 1.00000
  O8 O 0.49801 0.68299 0.81501 1.00000
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