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HEAS Data Platform · Materials Science Database

Er6Sc2Fe

Alexandria ALEX

Alex-ID: agm097101307 · Space group: P4/mmm (#123)

Basic Information

Formula
Er6Sc2Fe
Alex-ID
agm097101307
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
252.99
ų
Cell a
5.0933
Å
Cell b
5.0933
Å
Cell c
9.7520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Sc2Fe
Er
6.00 · 66.7%
Sc
2.00 · 22.2%
Fe
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1476
eV/atom
Formation energy
0.1012
eV/atom
Corrected total energy
-47.5925
eV
Raw total energy
-47.5925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Sc3Fe ScFe2 Er

Computed at

2025-04-07 05:49:36

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: agm097101307).

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 agm097101307
data_agm097101307
_cell_length_a     5.09334
_cell_length_b     5.09334
_cell_length_c     9.75203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.98783
_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 0.00000 0.00000 0.73507 1.00000
  Er2 Er 0.00000 0.00000 0.26493 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Er5 Er 0.00000 0.50000 0.00000 1.00000
  Er6 Er 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.74464 1.00000
  Sc2 Sc 0.50000 0.50000 0.25536 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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