TaPO5

Alexandria ALEX

Alex-ID: agm005245586 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

TaPO5

Alex-ID

agm005245586

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

369.37

Å³

晶胞参数 a

10.3962

晶胞参数 b

9.1073

晶胞参数 c

7.1252

α 角

78.61

β 角

59.18

γ 角

42.21

组成

元素组成（原子分数）

组成信息

化学式

TaPO5

4.00 · 14.3%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.1200

eV/atom

形成能

-2.9928

eV/atom

校正后总能量

-252.0134

原始总能量

-237.9676

电子结构

间接带隙

3.2350

直接带隙

3.2350

费米能级态密度

0.0000

总磁矩

0.0002

μB

其他信息

原型 ID

ABC5_1_spg70

分解产物

TaPO5

计算时间

2023-05-12 02:20:51.385951

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: agm005245586).

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 agm005245586
data_agm005245586
_cell_length_a     10.39621
_cell_length_b     9.10730
_cell_length_c     7.12524
_cell_angle_alpha  78.60983
_cell_angle_beta   59.17858
_cell_angle_gamma  42.21159
_cell_volume       369.37458
_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
  Ta1 Ta 0.86964 0.38033 0.38031 1.00000
  Ta2 Ta 0.36973 0.38031 0.38033 1.00000
  Ta3 Ta 0.86967 0.38036 0.88027 1.00000
  Ta4 Ta 0.86969 0.88027 0.38036 1.00000
  P1 P 0.02964 0.54037 0.97033 1.00000
  P2 P 0.70963 0.22036 0.79034 1.00000
  P3 P 0.45966 0.97033 0.54037 1.00000
  P4 P 0.27967 0.79034 0.22036 1.00000
  O1 O 0.59784 0.72447 0.44143 1.00000
  O2 O 0.66333 0.17395 0.33687 1.00000
  O3 O 0.31091 0.64852 0.39156 1.00000
  O4 O 0.80857 0.01374 0.65216 1.00000
  O5 O 0.21371 0.10863 0.74692 1.00000
  O6 O 0.42852 0.11213 0.36914 1.00000
  O7 O 0.07605 0.58667 0.42414 1.00000
  O8 O 0.82586 0.33687 0.17395 1.00000
  O9 O 0.91313 0.42414 0.58667 1.00000
  O10 O 0.14137 0.03629 0.31926 1.00000
  O11 O 0.23626 0.44143 0.72447 1.00000
  O12 O 0.50308 0.31926 0.03629 1.00000
  O13 O 0.93074 0.74692 0.10863 1.00000
  O14 O 0.13787 0.82148 0.15979 1.00000
  O15 O 0.09021 0.36914 0.11213 1.00000
  O16 O 0.88086 0.15979 0.82148 1.00000
  O17 O 0.85844 0.60100 0.93909 1.00000
  O18 O 0.64900 0.39156 0.64852 1.00000
  O19 O 0.52553 0.65216 0.01374 1.00000
  O20 O 0.60148 0.93909 0.60100 1.00000

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