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PaTi(HgO3)2

Alexandria ALEX

Alex-ID: agm004947653 · 空间群: R3 (#146)

基础信息

化学式
PaTi(HgO3)2
Alex-ID
agm004947653
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
138.93
ų
晶胞参数 a
5.7223
Å
晶胞参数 b
5.7224
Å
晶胞参数 c
5.9095
Å
α 角
61.04
°
β 角
61.04
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
PaTi(HgO3)2
Pa
1.00 · 10.0%
Ti
1.00 · 10.0%
Hg
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1534
eV/atom
形成能
-2.4954
eV/atom
校正后总能量
-72.8188
eV
原始总能量
-68.6051
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.9743
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Pa2HgO6 TiO2 Hg HgO

计算时间

2022-07-31 10:55:10.120363

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: agm004947653).

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 agm004947653
data_agm004947653
_cell_length_a     5.72227
_cell_length_b     5.72242
_cell_length_c     5.90948
_cell_angle_alpha  61.03646
_cell_angle_beta   61.03855
_cell_angle_gamma  59.99718
_cell_volume       138.93397
_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
  Pa1 Pa 0.81524 0.81524 0.55428 1.00000
  Ti1 Ti 0.31149 0.31149 0.06553 1.00000
  Hg1 Hg 0.56346 0.56343 0.30968 1.00000
  Hg2 Hg 0.05817 0.05820 0.82542 1.00000
  O1 O 0.55977 0.13094 0.28108 1.00000
  O2 O 0.13097 0.02820 0.28123 1.00000
  O3 O 0.02828 0.55961 0.28122 1.00000
  O4 O 0.45579 0.65446 0.80554 1.00000
  O5 O 0.65436 0.08418 0.80556 1.00000
  O6 O 0.08406 0.45585 0.80566 1.00000
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