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AlFeCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011024147 · Space group: P1 (#1)

Basic Information

Formula
AlFeCo(P2O7)2
Alex-ID
agm011024147
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
266.72
ų
Cell a
4.9793
Å
Cell b
7.0786
Å
Cell c
8.0188
Å
α angle
90.74
°
β angle
93.62
°
γ angle
108.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFeCo(P2O7)2
Al
1.00 · 4.8%
Fe
1.00 · 4.8%
Co
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-2.5797
eV/atom
Corrected total energy
-164.5602
eV
Raw total energy
-150.1211
eV

Electronic Structure

Indirect band gap
2.5113
eV
Direct band gap
2.5219
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0396
μB

Additional Information

Prototype ID

ABCD4E14_10_spg1

Decomposition

Co3(PO4)2 Fe(PO3)3 FePO4 AlPO4

Computed at

2024-05-04 20:28:48.400679

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011024147).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011024147
data_agm011024147
_cell_length_a     4.97926
_cell_length_b     7.07864
_cell_length_c     8.01878
_cell_angle_alpha  90.74199
_cell_angle_beta   93.62282
_cell_angle_gamma  108.88078
_cell_volume       266.72431
_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
  Al1 Al 0.46327 0.69464 0.04015 1.00000
  Fe1 Fe 0.49257 0.27892 0.48675 1.00000
  Co1 Co 0.71549 0.16233 0.85938 1.00000
  P1 P 0.87733 0.48420 0.18267 1.00000
  P2 P 0.15805 0.92258 0.78243 1.00000
  P3 P 0.85643 0.07773 0.26938 1.00000
  P4 P 0.14051 0.51871 0.68887 1.00000
  O1 O 0.17218 0.13821 0.32116 1.00000
  O2 O 0.35035 0.10768 0.69771 1.00000
  O3 O 0.70365 0.54163 0.04091 1.00000
  O4 O 0.75628 0.48015 0.35177 1.00000
  O5 O 0.83309 0.37011 0.68505 1.00000
  O6 O 0.67638 0.08760 0.41287 1.00000
  O7 O 0.82730 0.24554 0.12561 1.00000
  O8 O 0.10711 0.73560 0.65567 1.00000
  O9 O 0.34723 0.90038 0.93846 1.00000
  O10 O 0.19544 0.59531 0.18720 1.00000
  O11 O 0.27282 0.52443 0.86515 1.00000
  O12 O 0.31455 0.47762 0.55406 1.00000
  O13 O 0.74170 0.88358 0.16777 1.00000
  O14 O 0.87348 0.93986 0.82021 1.00000
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