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Pa4TiO10

Alexandria ALEX

Alex-ID: agm006010002 · 空间群: R-3m (#166)

基础信息

化学式
Pa4TiO10
Alex-ID
agm006010002
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
194.23
ų
晶胞参数 a
3.8589
Å
晶胞参数 b
3.8589
Å
晶胞参数 c
15.2250
Å
α 角
82.72
°
β 角
82.72
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pa4TiO10
Pa
4.00 · 26.7%
Ti
1.00 · 6.7%
O
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.0549
eV/atom
形成能
-3.8771
eV/atom
校正后总能量
-153.6284
eV
原始总能量
-146.6055
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
12.2913
总磁矩
3.5856
μB

其他信息

原型 ID

AB4C10_8_spg166

分解产物

TiO2 PaO2

计算时间

2023-08-08 11:38:02.965058

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: agm006010002).

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 agm006010002
data_agm006010002
_cell_length_a     3.85894
_cell_length_b     3.85895
_cell_length_c     15.22503
_cell_angle_alpha  82.71931
_cell_angle_beta   82.71931
_cell_angle_gamma  60.00001
_cell_volume       194.23412
_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 0.39411 0.39411 0.81766 1.00000
  Pa2 Pa 0.79826 0.79826 0.60522 1.00000
  Pa3 Pa 0.20174 0.20174 0.39478 1.00000
  Pa4 Pa 0.60589 0.60589 0.18234 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  O1 O 0.95312 0.95312 0.14064 1.00000
  O2 O 0.14923 0.14923 0.55230 1.00000
  O3 O 0.55214 0.55214 0.34359 1.00000
  O4 O 0.34744 0.34744 0.95766 1.00000
  O5 O 0.74631 0.74631 0.76108 1.00000
  O6 O 0.65256 0.65256 0.04234 1.00000
  O7 O 0.85077 0.85077 0.44770 1.00000
  O8 O 0.25369 0.25369 0.23892 1.00000
  O9 O 0.04688 0.04688 0.85936 1.00000
  O10 O 0.44786 0.44786 0.65641 1.00000
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