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PmTmNb2O8

Alexandria ALEX

Alex-ID: agm063122862 · 空间群: I-4 (#82)

基础信息

化学式
PmTmNb2O8
Alex-ID
agm063122862
元素数
4
位点数
12
空间群
I-4 (#82)
晶系
tetragonal
体积
156.06
ų
晶胞参数 a
6.7329
Å
晶胞参数 b
6.7329
Å
晶胞参数 c
6.7329
Å
α 角
133.86
°
β 角
133.86
°
γ 角
67.31
°

组成

元素组成(原子分数)
组成信息
化学式
PmTmNb2O8
Pm
1.00 · 8.3%
Tm
1.00 · 8.3%
Nb
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0079
eV/atom
形成能
-3.5587
eV/atom
校正后总能量
-111.7321
eV
原始总能量
-106.1138
eV

电子结构

间接带隙
3.7244
eV
直接带隙
3.7851
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_5_spg82

分解产物

TmNbO4 PmNbO4

计算时间

2024-10-28 15:18:34

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: agm063122862).

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 agm063122862
data_agm063122862
_cell_length_a     6.73286
_cell_length_b     6.73286
_cell_length_c     6.73286
_cell_angle_alpha  133.85599
_cell_angle_beta   133.85599
_cell_angle_gamma  67.31303
_cell_volume       156.06349
_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
  Pm1 Pm 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.25000 0.75000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50873 0.58792 0.41429 1.00000
  O2 O 0.17363 0.09444 0.58571 1.00000
  O3 O 0.33806 0.26683 0.43175 1.00000
  O4 O 0.83508 0.90631 0.56825 1.00000
  O5 O 0.73317 0.16492 0.07123 1.00000
  O6 O 0.09369 0.66194 0.92877 1.00000
  O7 O 0.90556 0.49127 0.07919 1.00000
  O8 O 0.41208 0.82637 0.92081 1.00000
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