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Gd6ErSe8

Alexandria ALEX

Alex-ID: agm075761964 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Gd6ErSe8
Alex-ID
agm075761964
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
394.32
ų
Cell a
8.2311
Å
Cell b
8.2311
Å
Cell c
8.2311
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd6ErSe8
Gd
6.00 · 40.0%
Er
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8898
eV/atom
Corrected total energy
-145.3203
eV
Raw total energy
-145.3203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6157
Total magnetisation
40.8285
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

Gd6ErSe8

Computed at

2025-01-10 04:14:35

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: agm075761964).

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 agm075761964
data_agm075761964
_cell_length_a     8.23107
_cell_length_b     8.23107
_cell_length_c     8.23107
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       394.32429
_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
  Gd1 Gd 0.00000 0.50000 0.50000 1.00000
  Gd2 Gd 0.00000 0.50000 0.00000 1.00000
  Gd3 Gd 0.50000 0.00000 0.00000 1.00000
  Gd4 Gd 0.50000 0.00000 0.50000 1.00000
  Gd5 Gd 0.00000 0.00000 0.50000 1.00000
  Gd6 Gd 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.74831 0.74831 0.25169 1.00000
  Se2 Se 0.25169 0.25169 0.74831 1.00000
  Se3 Se 0.25169 0.74831 0.74831 1.00000
  Se4 Se 0.74831 0.25169 0.25169 1.00000
  Se5 Se 0.74831 0.25169 0.74831 1.00000
  Se6 Se 0.25169 0.74831 0.25169 1.00000
  Se7 Se 0.75000 0.75000 0.75000 1.00000
  Se8 Se 0.25000 0.25000 0.25000 1.00000
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