Gd2(Ga3Rh)3

Alexandria ALEX

Alex-ID: agm077753338 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Gd2(Ga3Rh)3

Alex-ID

agm077753338

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

477.28

Å³

Cell a

7.5793

Cell b

7.5793

Cell c

9.5632

α angle

90.00

β angle

90.00

γ angle

119.68

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Gd2(Ga3Rh)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.7145

eV/atom

Corrected total energy

-174.9649

Raw total energy

-174.9649

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0007

DOS at Fermi level

10.1273

Total magnetisation

28.2540

μB

Additional Information

Prototype ID

A2B3C9_2_spg63

Decomposition

Gd2(Ga3Rh)3

Computed at

2025-01-09 13:54:58

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: agm077753338).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm077753338
data_agm077753338
_cell_length_a     7.57928
_cell_length_b     7.57928
_cell_length_c     9.56324
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.68158
_cell_volume       477.28271
_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 0.00184 0.33030 0.75000 1.00000
  Gd2 Gd 0.99816 0.66970 0.25000 1.00000
  Gd3 Gd 0.66970 0.99816 0.25000 1.00000
  Gd4 Gd 0.33030 0.00184 0.75000 1.00000
  Ga1 Ga 0.99836 0.66501 0.57911 1.00000
  Ga2 Ga 0.00164 0.33499 0.42089 1.00000
  Ga3 Ga 0.00164 0.33499 0.07911 1.00000
  Ga4 Ga 0.99836 0.66501 0.92089 1.00000
  Ga5 Ga 0.33499 0.00164 0.42089 1.00000
  Ga6 Ga 0.66501 0.99836 0.57911 1.00000
  Ga7 Ga 0.66501 0.99836 0.92089 1.00000
  Ga8 Ga 0.33499 0.00164 0.07911 1.00000
  Ga9 Ga 0.33370 0.33370 0.56349 1.00000
  Ga10 Ga 0.66630 0.66630 0.43651 1.00000
  Ga11 Ga 0.66630 0.66630 0.06349 1.00000
  Ga12 Ga 0.33370 0.33370 0.93651 1.00000
  Ga13 Ga 0.33867 0.54736 0.25000 1.00000
  Ga14 Ga 0.66133 0.45264 0.75000 1.00000
  Ga15 Ga 0.45264 0.66133 0.75000 1.00000
  Ga16 Ga 0.54736 0.33867 0.25000 1.00000
  Ga17 Ga 0.12742 0.12742 0.25000 1.00000
  Ga18 Ga 0.87258 0.87258 0.75000 1.00000
  Rh1 Rh 0.32876 0.67124 0.50000 1.00000
  Rh2 Rh 0.67124 0.32876 0.50000 1.00000
  Rh3 Rh 0.67124 0.32876 0.00000 1.00000
  Rh4 Rh 0.32876 0.67124 0.00000 1.00000
  Rh5 Rh 0.00000 0.00000 0.50000 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000

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