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Fe3As5

Alexandria ALEX

Alex-ID: agm005490648 · Space group: Cmmm (#65)

Basic Information

Formula
Fe3As5
Alex-ID
agm005490648
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
125.96
ų
Cell a
5.7544
Å
Cell b
5.7544
Å
Cell c
4.1524
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3As5
Fe
3.00 · 37.5%
As
5.00 · 62.5%

Energy & Stability

Energy above hull
0.5462
eV/atom
Formation energy
0.2959
eV/atom
Corrected total energy
-46.2684
eV
Raw total energy
-46.2684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
7.0606
Total magnetisation
5.4285
μB

Additional Information

Prototype ID

A3B5_33_spg65

Decomposition

FeAs FeAs2

Computed at

2023-03-18 20:59:15.625106

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: agm005490648).

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 agm005490648
data_agm005490648
_cell_length_a     5.75441
_cell_length_b     5.75441
_cell_length_c     4.15242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.64358
_cell_volume       125.95803
_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 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.70920 0.29080 0.50000 1.00000
  Fe3 Fe 0.29080 0.70920 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.00000 1.00000
  As4 As 0.28250 0.28250 0.50000 1.00000
  As5 As 0.71750 0.71750 0.50000 1.00000
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