TaOF3

Alexandria ALEX

Alex-ID: agm005283873 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

TaOF3

Alex-ID

agm005283873

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

347.94

Å³

晶胞参数 a

4.0838

晶胞参数 b

5.2329

晶胞参数 c

21.0518

α 角

93.68

β 角

117.41

γ 角

113.73

组成

元素组成（原子分数）

组成信息

化学式

TaOF3

5.00 · 20.0%

15.00 · 60.0%

能量与稳定性

凸包上方能量

0.0982

eV/atom

形成能

-3.4777

eV/atom

校正后总能量

-192.3043

原始总能量

-188.7929

电子结构

间接带隙

2.3171

直接带隙

2.6822

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_4427_spg1

分解产物

TaOF3

计算时间

2023-05-10 18:46:35.740494

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: agm005283873).

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 agm005283873
data_agm005283873
_cell_length_a     4.08380
_cell_length_b     5.23285
_cell_length_c     21.05176
_cell_angle_alpha  93.68144
_cell_angle_beta   117.40849
_cell_angle_gamma  113.73451
_cell_volume       347.94058
_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 0.12852 0.02171 0.04259 1.00000
  Ta2 Ta 0.25005 0.37982 0.83165 1.00000
  Ta3 Ta 0.45203 0.79821 0.63170 1.00000
  Ta4 Ta 0.65462 0.20626 0.43262 1.00000
  Ta5 Ta 0.85645 0.61841 0.23335 1.00000
  O1 O 0.88407 0.11663 0.73838 1.00000
  O2 O 0.08537 0.52227 0.53959 1.00000
  O3 O 0.28826 0.93157 0.34025 1.00000
  O4 O 0.49073 0.33707 0.14152 1.00000
  O5 O 0.56072 0.01280 0.04040 1.00000
  F1 F 0.40182 0.53347 0.68846 1.00000
  F2 F 0.60138 0.93879 0.48870 1.00000
  F3 F 0.00737 0.71980 0.08835 1.00000
  F4 F 0.66419 0.68878 0.93924 1.00000
  F5 F 0.76350 0.40324 0.83878 1.00000
  F6 F 0.96507 0.81542 0.63875 1.00000
  F7 F 0.16750 0.22341 0.43959 1.00000
  F8 F 0.37266 0.63579 0.24093 1.00000
  F9 F 0.29340 0.72260 0.80265 1.00000
  F10 F 0.48248 0.13204 0.59898 1.00000
  F11 F 0.89874 0.95353 0.20163 1.00000
  F12 F 0.68758 0.54110 0.40036 1.00000
  F13 F 0.05185 0.28962 0.98756 1.00000
  F14 F 0.18209 0.10611 0.88418 1.00000
  F15 F 0.80954 0.35154 0.28981 1.00000

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