Navigation

HEAS Data Platform · Materials Science Database

GdYRh2

Alexandria ALEX

Alex-ID: agm090901875 · Space group: Amm2 (#38)

Basic Information

Formula
GdYRh2
Alex-ID
agm090901875
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
85.95
ų
Cell a
5.6212
Å
Cell b
5.6212
Å
Cell c
4.3340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdYRh2
Gd
1.00 · 25.0%
Y
1.00 · 25.0%
Rh
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.7845
eV/atom
Corrected total energy
-38.3848
eV
Raw total energy
-38.3848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0883
eV
DOS at Fermi level
0.6213
Total magnetisation
7.0032
μB

Additional Information

Prototype ID

ABC2_1033_spg38

Decomposition

GdYRh2

Computed at

2025-04-14 13:41:40

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: agm090901875).

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 agm090901875
data_agm090901875
_cell_length_a     5.62116
_cell_length_b     5.62116
_cell_length_c     4.33397
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.12446
_cell_volume       85.94909
_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 0.52774 0.47226 0.00000 1.00000
  Y1 Y 0.80949 0.19051 0.50000 1.00000
  Rh1 Rh 0.25546 0.74454 0.00000 1.00000
  Rh2 Rh 0.08283 0.91717 0.50000 1.00000
Get direct link