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Fe4As3

Alexandria ALEX

Alex-ID: agm005487535 · Space group: P6/mmm (#191)

Basic Information

Formula
Fe4As3
Alex-ID
agm005487535
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
104.92
ų
Cell a
5.1705
Å
Cell b
5.1705
Å
Cell c
4.5315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4As3
Fe
4.00 · 57.1%
As
3.00 · 42.9%

Energy & Stability

Energy above hull
0.7880
eV/atom
Formation energy
0.6132
eV/atom
Corrected total energy
-43.5072
eV
Raw total energy
-43.5072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0502
Total magnetisation
10.4915
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

FeAs Fe

Computed at

2023-03-17 23:03:54.686644

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: agm005487535).

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 agm005487535
data_agm005487535
_cell_length_a     5.17054
_cell_length_b     5.17054
_cell_length_c     4.53153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       104.91715
_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 0.00000 0.00000 0.25295 1.00000
  Fe2 Fe 0.00000 0.00000 0.74705 1.00000
  Fe3 Fe 0.66667 0.33333 0.50000 1.00000
  Fe4 Fe 0.33333 0.66667 0.50000 1.00000
  As1 As 0.00000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.00000 1.00000
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