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Gd(ErSi2)2

Alexandria ALEX

Alex-ID: agm079087845 · Space group: Immm (#71)

Basic Information

Formula
Gd(ErSi2)2
Alex-ID
agm079087845
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
141.73
ų
Cell a
9.1872
Å
Cell b
9.1872
Å
Cell c
9.1872
Å
α angle
155.73
°
β angle
153.56
°
γ angle
36.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd(ErSi2)2
Gd
1.00 · 14.3%
Er
2.00 · 28.6%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7517
eV/atom
Corrected total energy
-50.1604
eV
Raw total energy
-50.1604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
2.8718
Total magnetisation
-6.9443
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

Gd(ErSi2)2

Computed at

2025-01-10 04:50:37

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: agm079087845).

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 agm079087845
data_agm079087845
_cell_length_a     9.18719
_cell_length_b     9.18719
_cell_length_c     9.18719
_cell_angle_alpha  155.73114
_cell_angle_beta   153.55968
_cell_angle_gamma  36.19368
_cell_volume       141.73408
_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 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.68356 0.68356 0.00000 1.00000
  Er2 Er 0.31644 0.31644 0.00000 1.00000
  Si1 Si 0.84984 0.84984 0.00000 1.00000
  Si2 Si 0.15016 0.15016 0.00000 1.00000
  Si3 Si 0.06673 0.56673 0.50000 1.00000
  Si4 Si 0.93327 0.43327 0.50000 1.00000
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