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Tb2PmO6

Alexandria ALEX

Alex-ID: agm097780107 · 空间群: Cm (#8)

基础信息

化学式
Tb2PmO6
Alex-ID
agm097780107
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
152.47
ų
晶胞参数 a
3.7699
Å
晶胞参数 b
4.4865
Å
晶胞参数 c
9.3906
Å
α 角
103.70
°
β 角
98.61
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2PmO6
Tb
2.00 · 22.2%
Pm
1.00 · 11.1%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1795
eV/atom
形成能
-3.2273
eV/atom
校正后总能量
-72.8103
eV
原始总能量
-68.5966
eV

电子结构

间接带隙
0.3505
eV
直接带隙
0.4409
eV
费米能级态密度
-0.2172
总磁矩
1.0711
μB

其他信息

原型 ID

AB2C6_4691_spg2

分解产物

PmO2 TbO2

计算时间

2025-04-07 04:33:52

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: agm097780107).

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 agm097780107
data_agm097780107
_cell_length_a     3.76991
_cell_length_b     4.48645
_cell_length_c     9.39058
_cell_angle_alpha  103.69911
_cell_angle_beta   98.60798
_cell_angle_gamma  90.01086
_cell_volume       152.46620
_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
  Tb1 Tb 0.22823 0.97220 0.02450 1.00000
  Tb2 Tb 0.86873 0.15526 0.39832 1.00000
  Pm1 Pm 0.64110 0.35635 0.79145 1.00000
  O1 O 0.20610 0.44078 0.96092 1.00000
  O2 O 0.66696 0.68410 0.45615 1.00000
  O3 O 0.67986 0.90630 0.89170 1.00000
  O4 O 0.30589 0.09024 0.26605 1.00000
  O5 O 0.08879 0.27444 0.63306 1.00000
  O6 O 0.81434 0.62031 0.32785 1.00000
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