Pr2TeO5

Alexandria ALEX

Alex-ID: agm005994942 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Pr2TeO5

Alex-ID

agm005994942

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

507.76

Å³

晶胞参数 a

6.8659

晶胞参数 b

7.3558

晶胞参数 c

10.2207

α 角

90.00

β 角

100.37

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr2TeO5

8.00 · 25.0%

4.00 · 12.5%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0705

eV/atom

形成能

-2.9151

eV/atom

校正后总能量

-243.2848

原始总能量

-229.2390

电子结构

间接带隙

2.7653

直接带隙

2.8351

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C5_1379_spg14

分解产物

Pr2TeO6 Pr6TeO12 Te

计算时间

2023-09-03 10:06:14

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: agm005994942).

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 agm005994942
data_agm005994942
_cell_length_a     6.86593
_cell_length_b     7.35584
_cell_length_c     10.22073
_cell_angle_alpha  90.00001
_cell_angle_beta   100.37300
_cell_angle_gamma  90.00000
_cell_volume       507.75846
_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 0.74691 0.87814 0.03906 1.00000
  Pr2 Pr 0.24691 0.62186 0.03906 1.00000
  Pr3 Pr 0.57092 0.86782 0.37049 1.00000
  Pr4 Pr 0.07092 0.63218 0.37049 1.00000
  Pr5 Pr 0.92908 0.36782 0.62951 1.00000
  Pr6 Pr 0.42908 0.13218 0.62951 1.00000
  Pr7 Pr 0.75309 0.37814 0.96094 1.00000
  Pr8 Pr 0.25309 0.12186 0.96094 1.00000
  Te1 Te 0.59229 0.39479 0.28574 1.00000
  Te2 Te 0.09229 0.10521 0.28574 1.00000
  Te3 Te 0.90771 0.89479 0.71426 1.00000
  Te4 Te 0.40771 0.60521 0.71426 1.00000
  O1 O 0.94166 0.14935 0.08471 1.00000
  O2 O 0.94760 0.60584 0.13049 1.00000
  O3 O 0.44166 0.35065 0.08471 1.00000
  O4 O 0.44761 0.89416 0.13049 1.00000
  O5 O 0.87918 0.92248 0.28543 1.00000
  O6 O 0.98157 0.28335 0.38512 1.00000
  O7 O 0.37918 0.57752 0.28543 1.00000
  O8 O 0.74554 0.57018 0.42417 1.00000
  O9 O 0.48157 0.21665 0.38512 1.00000
  O10 O 0.24554 0.92982 0.42417 1.00000
  O11 O 0.75446 0.07018 0.57583 1.00000
  O12 O 0.51843 0.78335 0.61488 1.00000
  O13 O 0.25446 0.42982 0.57583 1.00000
  O14 O 0.62082 0.42248 0.71457 1.00000
  O15 O 0.01843 0.71665 0.61488 1.00000
  O16 O 0.12082 0.07752 0.71457 1.00000
  O17 O 0.55240 0.10584 0.86951 1.00000
  O18 O 0.55834 0.64935 0.91529 1.00000
  O19 O 0.05240 0.39416 0.86951 1.00000
  O20 O 0.05834 0.85065 0.91529 1.00000

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