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Fe4As3

Alexandria ALEX

Alex-ID: agm005485345 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe4As3
Alex-ID
agm005485345
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
103.08
ų
Cell a
10.8830
Å
Cell b
10.8830
Å
Cell c
10.8830
Å
α angle
163.57
°
β angle
163.57
°
γ angle
23.32
°

Composition

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

Energy & Stability

Energy above hull
0.1809
eV/atom
Formation energy
0.0061
eV/atom
Corrected total energy
-47.7569
eV
Raw total energy
-47.7569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3760
Total magnetisation
8.6506
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

FeAs Fe

Computed at

2023-03-19 09:32:10.429380

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: agm005485345).

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 agm005485345
data_agm005485345
_cell_length_a     10.88297
_cell_length_b     10.88297
_cell_length_c     10.88297
_cell_angle_alpha  163.57100
_cell_angle_beta   163.57100
_cell_angle_gamma  23.31513
_cell_volume       103.08360
_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 0.12287 0.12287 0.00000 1.00000
  Fe2 Fe 0.87713 0.87713 0.00000 1.00000
  Fe3 Fe 0.43930 0.43930 0.00000 1.00000
  Fe4 Fe 0.56070 0.56070 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.32040 0.32040 0.00000 1.00000
  As3 As 0.67960 0.67960 0.00000 1.00000
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