Navigation

HEAS Data Platform · Materials Science Database

Fe2As3

Alexandria ALEX

Alex-ID: agm005508212 · Space group: Fdd2 (#43)

Basic Information

Formula
Fe2As3
Alex-ID
agm005508212
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
172.87
ų
Cell a
7.7178
Å
Cell b
7.1160
Å
Cell c
5.3366
Å
α angle
75.08
°
β angle
62.99
°
γ angle
41.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2As3
Fe
4.00 · 40.0%
As
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3062
eV/atom
Formation energy
0.0652
eV/atom
Corrected total energy
-61.0961
eV
Raw total energy
-61.0961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
6.9298
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B3_543_spg43

Decomposition

FeAs FeAs2

Computed at

2023-03-20 05:31:15.305386

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: agm005508212).

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 agm005508212
data_agm005508212
_cell_length_a     7.71778
_cell_length_b     7.11600
_cell_length_c     5.33659
_cell_angle_alpha  75.08181
_cell_angle_beta   62.99291
_cell_angle_gamma  41.92528
_cell_volume       172.87301
_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 0.24097 0.96777 0.17315 1.00000
  Fe2 Fe 0.61812 0.17315 0.96777 1.00000
  Fe3 Fe 0.07685 0.63188 0.00903 1.00000
  Fe4 Fe 0.28223 0.00903 0.63188 1.00000
  As1 As 0.37726 0.17392 0.80641 1.00000
  As2 As 0.64241 0.80641 0.17392 1.00000
  As3 As 0.44359 0.60759 0.87274 1.00000
  As4 As 0.07608 0.87274 0.60759 1.00000
  As5 As 0.12125 0.37875 0.37875 1.00000
  As6 As 0.87125 0.12875 0.12875 1.00000
Get direct link