Navigation

HEAS Data Platform · Materials Science Database

ErFeGe

Alexandria ALEX

Alex-ID: agm005649294 · Space group: I4/mmm (#139)

Basic Information

Formula
ErFeGe
Alex-ID
agm005649294
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
108.41
ų
Cell a
4.0413
Å
Cell b
4.0413
Å
Cell c
7.2269
Å
α angle
106.24
°
β angle
106.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErFeGe
Er
2.00 · 33.3%
Fe
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.5280
eV/atom
Corrected total energy
-38.4536
eV
Raw total energy
-38.4536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
3.2682
Total magnetisation
0.5843
μB

Additional Information

Prototype ID

ABC_7905_spg107

Decomposition

Fe ErGe

Computed at

2023-06-17 07:51:50.236245

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: agm005649294).

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 agm005649294
data_agm005649294
_cell_length_a     4.04128
_cell_length_b     4.04128
_cell_length_c     7.22691
_cell_angle_alpha  106.23632
_cell_angle_beta   106.23632
_cell_angle_gamma  90.00001
_cell_volume       108.41052
_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 0.64907 0.64907 0.29814 1.00000
  Er2 Er 0.35093 0.35093 0.70186 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.10885 0.10885 0.21769 1.00000
  Ge2 Ge 0.89115 0.89115 0.78231 1.00000
Get direct link