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PrIn(TcO4)2

Alexandria ALEX

Alex-ID: agm004897359 · 空间群: I-4 (#82)

基础信息

化学式
PrIn(TcO4)2
Alex-ID
agm004897359
元素数
4
位点数
12
空间群
I-4 (#82)
晶系
tetragonal
体积
157.48
ų
晶胞参数 a
5.2499
Å
晶胞参数 b
5.2499
Å
晶胞参数 c
6.8138
Å
α 角
112.66
°
β 角
112.66
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrIn(TcO4)2
Pr
1.00 · 8.3%
In
1.00 · 8.3%
Tc
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1420
eV/atom
形成能
-2.1886
eV/atom
校正后总能量
-94.2141
eV
原始总能量
-88.5958
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
5.1404
总磁矩
2.9641
μB

其他信息

原型 ID

ABC2D8_5_spg82

分解产物

Pr(TcO4)2 Pr5(TcO6)2 In2O3 TcO2

计算时间

2023-01-07 14:01:54.237197

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: agm004897359).

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 agm004897359
data_agm004897359
_cell_length_a     5.24992
_cell_length_b     5.24992
_cell_length_c     6.81378
_cell_angle_alpha  112.65882
_cell_angle_beta   112.65882
_cell_angle_gamma  90.00000
_cell_volume       157.47996
_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 0.75000 0.25000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
  O1 O 0.75580 0.83049 0.16245 1.00000
  O2 O 0.40665 0.33196 0.16245 1.00000
  O3 O 0.58906 0.67716 0.67525 1.00000
  O4 O 0.08619 0.99809 0.67525 1.00000
  O5 O 0.00191 0.41094 0.32475 1.00000
  O6 O 0.32284 0.91381 0.32475 1.00000
  O7 O 0.16951 0.59335 0.83755 1.00000
  O8 O 0.66804 0.24420 0.83755 1.00000
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