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Fe2As

Alexandria ALEX

Alex-ID: agm005481206 · Space group: Imma (#74)

Basic Information

Formula
Fe2As
Alex-ID
agm005481206
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
85.61
ų
Cell a
8.6114
Å
Cell b
8.6114
Å
Cell c
8.6114
Å
α angle
161.36
°
β angle
155.18
°
γ angle
31.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2As
Fe
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5497
eV/atom
Formation energy
0.4137
eV/atom
Corrected total energy
-40.6675
eV
Raw total energy
-40.6675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
7.2942
Total magnetisation
9.5142
μB

Additional Information

Prototype ID

AB2_59_spg74

Decomposition

FeAs Fe

Computed at

2023-03-20 18:13:05.958237

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: agm005481206).

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 agm005481206
data_agm005481206
_cell_length_a     8.61138
_cell_length_b     8.61138
_cell_length_c     8.61138
_cell_angle_alpha  161.36295
_cell_angle_beta   155.17855
_cell_angle_gamma  31.22012
_cell_volume       85.61261
_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 0.93971 0.18971 0.75000 1.00000
  Fe2 Fe 0.06029 0.81029 0.25000 1.00000
  Fe3 Fe 0.79137 0.04137 0.75000 1.00000
  Fe4 Fe 0.20863 0.95863 0.25000 1.00000
  As1 As 0.36457 0.61457 0.75000 1.00000
  As2 As 0.63543 0.38543 0.25000 1.00000
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