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PmTh(HO3)2

Alexandria ALEX

Alex-ID: agm007487298 · 空间群: C2 (#5)

基础信息

化学式
PmTh(HO3)2
Alex-ID
agm007487298
元素数
4
位点数
10
空间群
C2 (#5)
晶系
monoclinic
体积
157.47
ų
晶胞参数 a
6.3516
Å
晶胞参数 b
6.3516
Å
晶胞参数 c
4.3815
Å
α 角
72.09
°
β 角
72.09
°
γ 角
75.14
°

组成

元素组成(原子分数)
组成信息
化学式
PmTh(HO3)2
Pm
1.00 · 10.0%
Th
1.00 · 10.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1289
eV/atom
形成能
-2.6434
eV/atom
校正后总能量
-74.8358
eV
原始总能量
-70.6221
eV

电子结构

间接带隙
0.4063
eV
直接带隙
0.5379
eV
费米能级态密度
-0.1229
总磁矩
1.0003
μB

其他信息

原型 ID

ABC2D6_17_spg2

分解产物

PmO2 PmO8 ThO2 H2O

计算时间

2024-07-09 15:24:08.105715

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: agm007487298).

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 agm007487298
data_agm007487298
_cell_length_a     6.35160
_cell_length_b     6.35160
_cell_length_c     4.38152
_cell_angle_alpha  72.08957
_cell_angle_beta   72.08957
_cell_angle_gamma  75.14276
_cell_volume       157.46853
_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 0.58789 0.41211 0.00000 1.00000
  Th1 Th 0.97152 0.02848 0.50000 1.00000
  H1 H 0.35632 0.15367 0.53033 1.00000
  H2 H 0.84633 0.64368 0.46967 1.00000
  O1 O 0.26173 0.71436 0.85872 1.00000
  O2 O 0.30160 0.19020 0.33098 1.00000
  O3 O 0.28564 0.73827 0.14128 1.00000
  O4 O 0.80980 0.69840 0.66902 1.00000
  O5 O 0.89815 0.10185 0.00000 1.00000
  O6 O 0.68128 0.31872 0.50000 1.00000
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