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GdSi

Alexandria ALEX

Alex-ID: agm003264261 · Space group: Pnma (#62)

Basic Information

Formula
GdSi
Alex-ID
agm003264261
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
178.26
ų
Cell a
3.8880
Å
Cell b
5.7506
Å
Cell c
7.9728
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdSi
Gd
4.00 · 50.0%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.8045
eV/atom
Corrected total energy
-84.4518
eV
Raw total energy
-84.4518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.9937
Total magnetisation
29.4450
μB

Additional Information

Prototype ID

AB_69_spg62

Decomposition

GdSi

Computed at

2021-12-03 10:19:32.987108

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: agm003264261).

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 agm003264261
data_agm003264261
_cell_length_a     3.88802
_cell_length_b     5.75057
_cell_length_c     7.97281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.25869
_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 0.25000 0.11530 0.67963 1.00000
  Gd2 Gd 0.75000 0.61530 0.82037 1.00000
  Gd3 Gd 0.75000 0.88470 0.32037 1.00000
  Gd4 Gd 0.25000 0.38470 0.17963 1.00000
  Si1 Si 0.25000 0.62463 0.53556 1.00000
  Si2 Si 0.25000 0.87537 0.03556 1.00000
  Si3 Si 0.75000 0.37537 0.46444 1.00000
  Si4 Si 0.75000 0.12463 0.96444 1.00000
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