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Ta3Fe(PO4)6

Alexandria ALEX

Alex-ID: agm020908054 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式
Ta3Fe(PO4)6
Alex-ID
agm020908054
元素数
4
位点数
34
空间群
R3 (#146)
晶系
trigonal
体积
494.12
ų
晶胞参数 a
9.0364
Å
晶胞参数 b
9.0364
Å
晶胞参数 c
9.0364
Å
α 角
57.69
°
β 角
57.69
°
γ 角
57.69
°

组成

元素组成（原子分数）
组成信息
化学式
Ta3Fe(PO4)6
Ta
3.00 · 8.8%
Fe
1.00 · 2.9%
P
6.00 · 17.6%
O
24.00 · 70.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.9131
eV/atom
校正后总能量
-294.5228
eV
原始总能量
-274.9349
eV

电子结构

间接带隙
3.0165
eV
直接带隙
3.0218
eV
费米能级态密度
0.0000
总磁矩
5.1582
μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

Ta3Fe(PO4)6

计算时间

2024-12-05 20:02:59

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: agm020908054).

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 agm020908054
data_agm020908054
_cell_length_a     9.03642
_cell_length_b     9.03642
_cell_length_c     9.03642
_cell_angle_alpha  57.69399
_cell_angle_beta   57.69399
_cell_angle_gamma  57.69399
_cell_volume       494.11950
_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 0.35706 0.35706 0.35706 1.00000
  Ta2 Ta 0.14253 0.14253 0.14253 1.00000
  Ta3 Ta 0.64162 0.64162 0.64162 1.00000
  Fe1 Fe 0.85704 0.85704 0.85704 1.00000
  P1 P 0.96599 0.53656 0.24503 1.00000
  P2 P 0.24503 0.96599 0.53656 1.00000
  P3 P 0.53656 0.24503 0.96599 1.00000
  P4 P 0.47353 0.74970 0.03157 1.00000
  P5 P 0.03157 0.47353 0.74970 1.00000
  P6 P 0.74970 0.03157 0.47353 1.00000
  O1 O 0.13323 0.49700 0.28466 1.00000
  O2 O 0.28466 0.13323 0.49700 1.00000
  O3 O 0.49700 0.28466 0.13323 1.00000
  O4 O 0.64426 0.75820 0.01336 1.00000
  O5 O 0.01336 0.64426 0.75820 1.00000
  O6 O 0.75820 0.01336 0.64426 1.00000
  O7 O 0.86222 0.49756 0.72426 1.00000
  O8 O 0.72426 0.86222 0.49756 1.00000
  O9 O 0.49756 0.72426 0.86222 1.00000
  O10 O 0.35709 0.23321 0.99463 1.00000
  O11 O 0.99463 0.35709 0.23321 1.00000
  O12 O 0.23321 0.99463 0.35709 1.00000
  O13 O 0.94698 0.70508 0.07260 1.00000
  O14 O 0.07260 0.94698 0.70508 1.00000
  O15 O 0.70508 0.07260 0.94698 1.00000
  O16 O 0.42367 0.58283 0.20947 1.00000
  O17 O 0.20947 0.42367 0.58283 1.00000
  O18 O 0.58283 0.20947 0.42367 1.00000
  O19 O 0.05567 0.29827 0.92837 1.00000
  O20 O 0.92837 0.05567 0.29827 1.00000
  O21 O 0.29827 0.92837 0.05567 1.00000
  O22 O 0.56531 0.42214 0.79018 1.00000
  O23 O 0.79018 0.56531 0.42214 1.00000
  O24 O 0.42214 0.79018 0.56531 1.00000
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