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FeP2O

Alexandria ALEX

Alex-ID: agm002117906 · Space group: P1 (#1)

Basic Information

Formula
FeP2O
Alex-ID
agm002117906
Elements
3
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
57.27
ų
Cell a
2.6360
Å
Cell b
4.3555
Å
Cell c
5.9554
Å
α angle
60.67
°
β angle
79.11
°
γ angle
74.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeP2O
Fe
1.00 · 25.0%
P
2.00 · 50.0%
O
1.00 · 25.0%

Energy & Stability

Energy above hull
0.8864
eV/atom
Formation energy
-0.3917
eV/atom
Corrected total energy
-25.8076
eV
Raw total energy
-22.3723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
1.2239
Total magnetisation
3.0978
μB

Additional Information

Prototype ID

ABC2_5995_spg1

Decomposition

Fe(PO3)2 FeP2

Computed at

2021-11-12 17:47:17.843718

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: agm002117906).

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 agm002117906
data_agm002117906
_cell_length_a     2.63596
_cell_length_b     4.35545
_cell_length_c     5.95541
_cell_angle_alpha  60.67220
_cell_angle_beta   79.11476
_cell_angle_gamma  74.35769
_cell_volume       57.27041
_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 0.07759 0.17446 0.44806 1.00000
  P1 P 0.33317 0.48129 0.66289 1.00000
  P2 P 0.33559 0.08778 0.07782 1.00000
  O1 O 0.95118 0.81435 0.08757 1.00000
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