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FeAsP

Alexandria ALEX

Alex-ID: agm005502164 · Space group: P-62m (#189)

Basic Information

Formula
FeAsP
Alex-ID
agm005502164
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
133.17
ų
Cell a
6.2499
Å
Cell b
6.2499
Å
Cell c
3.9365
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAsP
Fe
3.00 · 33.3%
As
3.00 · 33.3%
P
3.00 · 33.3%

Energy & Stability

Energy above hull
0.6106
eV/atom
Formation energy
0.2107
eV/atom
Corrected total energy
-53.6704
eV
Raw total energy
-53.6704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.2894
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

FeAs2 FeP2

Computed at

2023-03-19 14:32:18.096017

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: agm005502164).

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 agm005502164
data_agm005502164
_cell_length_a     6.24994
_cell_length_b     6.24994
_cell_length_c     3.93649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       133.16558
_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 0.24337 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.24337 0.00000 1.00000
  Fe3 Fe 0.75663 0.75663 0.00000 1.00000
  As1 As 0.33333 0.66667 0.00000 1.00000
  As2 As 0.66667 0.33333 0.00000 1.00000
  As3 As 0.00000 0.00000 0.50000 1.00000
  P1 P 0.41508 0.00000 0.50000 1.00000
  P2 P 0.00000 0.41508 0.50000 1.00000
  P3 P 0.58492 0.58492 0.50000 1.00000
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