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Fe2P3

Alexandria ALEX

Alex-ID: agm002178043 · Space group: C2/m (#12)

Basic Information

Formula
Fe2P3
Alex-ID
agm002178043
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.68
ų
Cell a
3.2594
Å
Cell b
5.7298
Å
Cell c
7.1676
Å
α angle
75.97
°
β angle
76.86
°
γ angle
73.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2P3
P
6.00 · 60.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-0.4591
eV/atom
Corrected total energy
-70.9007
eV
Raw total energy
-70.9007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
4.5234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_125_spg12

Decomposition

FeP2 FeP

Computed at

2018-06-09 14:51:22

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: agm002178043).

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 agm002178043
data_agm002178043
_cell_length_a     3.25938
_cell_length_b     5.72977
_cell_length_c     7.16761
_cell_angle_alpha  75.96523
_cell_angle_beta   76.85648
_cell_angle_gamma  73.47828
_cell_volume       122.68166
_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
  P1 P 0.89270 0.57553 0.63886 1.00000
  P2 P 0.10728 0.42447 0.36114 1.00000
  P3 P 0.59362 0.12961 0.68312 1.00000
  P4 P 0.40636 0.87039 0.31688 1.00000
  P5 P 0.11698 0.80315 0.96293 1.00000
  P6 P 0.88300 0.19685 0.03707 1.00000
  Fe1 Fe 0.63951 0.57618 0.14501 1.00000
  Fe2 Fe 0.36048 0.42382 0.85499 1.00000
  Fe3 Fe 0.74948 0.13423 0.36676 1.00000
  Fe4 Fe 0.25051 0.86577 0.63324 1.00000
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