FeSb3(PO4)6

Alexandria ALEX

Alex-ID: agm003242547 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

FeSb3(PO4)6

Alex-ID

agm003242547

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

461.19

Å³

晶胞参数 a

8.9595

晶胞参数 b

8.9595

晶胞参数 c

8.9595

α 角

55.98

β 角

55.98

γ 角

55.98

组成

元素组成（原子分数）

组成信息

化学式

FeSb3(PO4)6

1.00 · 2.9%

3.00 · 8.8%

6.00 · 17.6%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.3760

eV/atom

校正后总能量

-253.0688

原始总能量

-233.4808

电子结构

间接带隙

2.4587

直接带隙

2.4700

费米能级态密度

0.0000

总磁矩

5.1496

μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

FeSb3(PO4)6

计算时间

2021-12-26 20:20:00.037525

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: agm003242547).

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 agm003242547
data_agm003242547
_cell_length_a     8.95947
_cell_length_b     8.95947
_cell_length_c     8.95947
_cell_angle_alpha  55.98072
_cell_angle_beta   55.98072
_cell_angle_gamma  55.98071
_cell_volume       461.19054
_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
  Fe1 Fe 0.85834 0.85834 0.85834 1.00000
  Sb1 Sb 0.14354 0.14354 0.14354 1.00000
  Sb2 Sb 0.35081 0.35081 0.35081 1.00000
  Sb3 Sb 0.64960 0.64960 0.64960 1.00000
  P1 P 0.03576 0.46249 0.75429 1.00000
  P2 P 0.46249 0.75429 0.03576 1.00000
  P3 P 0.75429 0.03576 0.46249 1.00000
  P4 P 0.25108 0.95881 0.54188 1.00000
  P5 P 0.54188 0.25108 0.95881 1.00000
  P6 P 0.95881 0.54188 0.25108 1.00000
  O1 O 0.15774 0.52212 0.22197 1.00000
  O2 O 0.22197 0.15774 0.52212 1.00000
  O3 O 0.11765 0.25533 0.89158 1.00000
  O4 O 0.52212 0.22197 0.15774 1.00000
  O5 O 0.18292 0.47951 0.54329 1.00000
  O6 O 0.00696 0.61581 0.80022 1.00000
  O7 O 0.25533 0.89158 0.11765 1.00000
  O8 O 0.47951 0.54329 0.18292 1.00000
  O9 O 0.54329 0.18292 0.47951 1.00000
  O10 O 0.21673 0.98416 0.37530 1.00000
  O11 O 0.11578 0.87768 0.73653 1.00000
  O12 O 0.37530 0.21673 0.98416 1.00000
  O13 O 0.61581 0.80022 0.00696 1.00000
  O14 O 0.89158 0.11765 0.25533 1.00000
  O15 O 0.80022 0.00696 0.61581 1.00000
  O16 O 0.46695 0.82074 0.50947 1.00000
  O17 O 0.50947 0.46695 0.82074 1.00000
  O18 O 0.73653 0.11578 0.87768 1.00000
  O19 O 0.98416 0.37530 0.21673 1.00000
  O20 O 0.82074 0.50947 0.46695 1.00000
  O21 O 0.47239 0.78041 0.84216 1.00000
  O22 O 0.87768 0.73653 0.11578 1.00000
  O23 O 0.78041 0.84216 0.47239 1.00000
  O24 O 0.84216 0.47239 0.78041 1.00000

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