Navigation

HEAS Data Platform · Materials Science Database

Er3Fe2

Alexandria ALEX

Alex-ID: agm010169079 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Er3Fe2
Alex-ID
agm010169079
Elements
2
Sites
20
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
432.80
ų
Cell a
7.8395
Å
Cell b
7.8395
Å
Cell c
7.0424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Fe2
Er
12.00 · 60.0%
Fe
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
0.0382
eV/atom
Corrected total energy
-121.6909
eV
Raw total energy
-121.6909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
22.8259
Total magnetisation
11.5432
μB

Additional Information

Prototype ID

A2B3_105_spg136

Decomposition

Er3Fe ErFe2

Computed at

2024-05-09 16:20:47.094491

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: agm010169079).

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 agm010169079
data_agm010169079
_cell_length_a     7.83946
_cell_length_b     7.83946
_cell_length_c     7.04235
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       432.80260
_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
  Er1 Er 0.50000 0.00000 0.25000 1.00000
  Er2 Er 0.00000 0.50000 0.75000 1.00000
  Er3 Er 0.50000 0.00000 0.75000 1.00000
  Er4 Er 0.00000 0.50000 0.25000 1.00000
  Er5 Er 0.84679 0.15321 0.50000 1.00000
  Er6 Er 0.15321 0.84679 0.50000 1.00000
  Er7 Er 0.34679 0.34679 0.00000 1.00000
  Er8 Er 0.65321 0.65321 0.00000 1.00000
  Er9 Er 0.70782 0.70782 0.50000 1.00000
  Er10 Er 0.29218 0.29218 0.50000 1.00000
  Er11 Er 0.20782 0.79218 0.00000 1.00000
  Er12 Er 0.79218 0.20782 0.00000 1.00000
  Fe1 Fe 0.60755 0.39245 0.32130 1.00000
  Fe2 Fe 0.39245 0.60755 0.32130 1.00000
  Fe3 Fe 0.10755 0.10755 0.82130 1.00000
  Fe4 Fe 0.89245 0.89245 0.82130 1.00000
  Fe5 Fe 0.39245 0.60755 0.67870 1.00000
  Fe6 Fe 0.60755 0.39245 0.67870 1.00000
  Fe7 Fe 0.89245 0.89245 0.17870 1.00000
  Fe8 Fe 0.10755 0.10755 0.17870 1.00000
Get direct link