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FeCo2(P2O7)2

Alexandria ALEX

Alex-ID: agm011027141 · Space group: P1 (#1)

Basic Information

Formula
FeCo2(P2O7)2
Alex-ID
agm011027141
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
264.26
ų
Cell a
4.9471
Å
Cell b
7.1063
Å
Cell c
8.0888
Å
α angle
89.18
°
β angle
90.83
°
γ angle
111.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo2(P2O7)2
Fe
1.00 · 4.8%
Co
2.00 · 9.5%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
-2.1841
eV/atom
Corrected total energy
-159.6298
eV
Raw total energy
-143.3168
eV

Electronic Structure

Indirect band gap
0.9027
eV
Direct band gap
0.9934
eV
DOS at Fermi level
-0.0520
Total magnetisation
8.0597
μB

Additional Information

Prototype ID

AB2C4D14_57_spg1

Decomposition

Fe(PO3)3 FePO6 Co(PO3)2 Co3(PO4)2

Computed at

2024-05-05 00:24:22.280441

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: agm011027141).

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 agm011027141
data_agm011027141
_cell_length_a     4.94706
_cell_length_b     7.10626
_cell_length_c     8.08879
_cell_angle_alpha  89.18286
_cell_angle_beta   90.82561
_cell_angle_gamma  111.65302
_cell_volume       264.25627
_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 0.48753 0.28288 0.51171 1.00000
  Co1 Co 0.25190 0.84677 0.38751 1.00000
  Co2 Co 0.51893 0.72576 0.98463 1.00000
  P1 P 0.86094 0.49595 0.19605 1.00000
  P2 P 0.13085 0.90996 0.77202 1.00000
  P3 P 0.86273 0.08788 0.27626 1.00000
  P4 P 0.10724 0.50260 0.68259 1.00000
  O1 O 0.16709 0.10439 0.34151 1.00000
  O2 O 0.22801 0.10423 0.67212 1.00000
  O3 O 0.67210 0.52086 0.05491 1.00000
  O4 O 0.72814 0.48977 0.36679 1.00000
  O5 O 0.78141 0.37931 0.68103 1.00000
  O6 O 0.65213 0.07534 0.42233 1.00000
  O7 O 0.90001 0.28307 0.16621 1.00000
  O8 O 0.15435 0.74364 0.63164 1.00000
  O9 O 0.33003 0.90895 0.91793 1.00000
  O10 O 0.17383 0.65716 0.20170 1.00000
  O11 O 0.22782 0.51078 0.85686 1.00000
  O12 O 0.28300 0.46348 0.54245 1.00000
  O13 O 0.74064 0.90413 0.16945 1.00000
  O14 O 0.81095 0.83658 0.81422 1.00000
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