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YFe3As2

Alexandria ALEX

Alex-ID: agm071990684 · Space group: P6/mmm (#191)

Basic Information

Formula
YFe3As2
Alex-ID
agm071990684
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
88.79
ų
Cell a
5.3020
Å
Cell b
5.3020
Å
Cell c
3.6472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFe3As2
Y
1.00 · 16.7%
Fe
3.00 · 50.0%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2067
eV/atom
Formation energy
-0.3806
eV/atom
Corrected total energy
-43.4336
eV
Raw total energy
-43.4336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.7663
Total magnetisation
2.1392
μB

Additional Information

Prototype ID

AB2C3_4953_spg5

Decomposition

FeAs Fe YAs

Computed at

2025-04-13 18:57:13

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: agm071990684).

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 agm071990684
data_agm071990684
_cell_length_a     5.30195
_cell_length_b     5.30195
_cell_length_c     3.64721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99858
_cell_volume       88.79110
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  As1 As 0.66667 0.33333 0.50000 1.00000
  As2 As 0.33333 0.66667 0.50000 1.00000
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