TiPHO5

Alexandria ALEX

Alex-ID: agm005274160 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

TiPHO5

Alex-ID

agm005274160

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

193.58

Å³

晶胞参数 a

5.0206

晶胞参数 b

6.0431

晶胞参数 c

7.6696

α 角

123.52

β 角

89.96

γ 角

86.88

组成

元素组成（原子分数）

组成信息

化学式

TiPHO5

2.00 · 12.5%

10.00 · 62.5%

能量与稳定性

凸包上方能量

0.8116

eV/atom

形成能

-1.9722

eV/atom

校正后总能量

-114.2260

原始总能量

-107.2031

电子结构

间接带隙

0.2444

直接带隙

0.2444

费米能级态密度

-0.0696

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD5_316_spg2

分解产物

TiPHO5

计算时间

2023-05-07 04:31:00.376062

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: agm005274160).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005274160
data_agm005274160
_cell_length_a     5.02063
_cell_length_b     6.04313
_cell_length_c     7.66957
_cell_angle_alpha  123.52031
_cell_angle_beta   89.95741
_cell_angle_gamma  86.87621
_cell_volume       193.57650
_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 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  P1 P 0.51751 0.63937 0.76790 1.00000
  P2 P 0.48249 0.36063 0.23210 1.00000
  H1 H 0.29213 0.83283 0.67851 1.00000
  H2 H 0.70787 0.16717 0.32149 1.00000
  O1 O 0.51174 0.30690 0.67626 1.00000
  O2 O 0.88923 0.05611 0.28578 1.00000
  O3 O 0.27380 0.23223 0.55289 1.00000
  O4 O 0.80756 0.67311 0.85028 1.00000
  O5 O 0.68516 0.21621 0.03410 1.00000
  O6 O 0.31484 0.78379 0.96590 1.00000
  O7 O 0.19244 0.32689 0.14972 1.00000
  O8 O 0.72620 0.76777 0.44711 1.00000
  O9 O 0.11077 0.94389 0.71422 1.00000
  O10 O 0.48826 0.69310 0.32374 1.00000

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