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TiPO4F

Alexandria ALEX

Alex-ID: agm005258145 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
TiPO4F
Alex-ID
agm005258145
元素数
4
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
184.33
ų
晶胞参数 a
5.4106
Å
晶胞参数 b
4.9008
Å
晶胞参数 c
7.7083
Å
α 角
102.80
°
β 角
92.63
°
γ 角
110.99
°

组成

元素组成（原子分数）
组成信息
化学式
TiPO4F
Ti
2.00 · 14.3%
P
2.00 · 14.3%
O
8.00 · 57.1%
F
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.6675
eV/atom
形成能
-2.5090
eV/atom
校正后总能量
-104.2418
eV
原始总能量
-98.6235
eV

电子结构

间接带隙
0.0836
eV
直接带隙
0.1329
eV
费米能级态密度
0.8839
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_995_spg2

分解产物

TiPO4F

计算时间

2023-05-06 21:13:42.104676

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: agm005258145).

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 agm005258145
data_agm005258145
_cell_length_a     5.41064
_cell_length_b     4.90080
_cell_length_c     7.70835
_cell_angle_alpha  102.79757
_cell_angle_beta   92.62846
_cell_angle_gamma  110.98605
_cell_volume       184.33162
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  P1 P 0.50739 0.01548 0.27528 1.00000
  P2 P 0.49261 0.98452 0.72472 1.00000
  O1 O 0.26924 0.97835 0.83605 1.00000
  O2 O 0.06340 0.39979 0.98430 1.00000
  O3 O 0.61389 0.25883 0.65260 1.00000
  O4 O 0.68497 0.84445 0.78627 1.00000
  O5 O 0.93660 0.60021 0.01570 1.00000
  O6 O 0.38611 0.74117 0.34740 1.00000
  O7 O 0.31503 0.15555 0.21373 1.00000
  O8 O 0.73076 0.02165 0.16395 1.00000
  F1 F 0.16670 0.34259 0.56063 1.00000
  F2 F 0.83330 0.65741 0.43937 1.00000
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