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ErSc(GaRh2)2

Alexandria ALEX

Alex-ID: agm033398808 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ErSc(GaRh2)2
Alex-ID
agm033398808
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.82
ų
Cell a
4.4621
Å
Cell b
4.4621
Å
Cell c
7.7859
Å
α angle
73.37
°
β angle
106.63
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc(GaRh2)2
Er
1.00 · 12.5%
Sc
1.00 · 12.5%
Ga
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.9209
eV/atom
Corrected total energy
-53.7261
eV
Raw total energy
-53.7261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
0.5358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

ErSc3(GaRh2)4 Er3Sc(GaRh2)4

Computed at

2024-12-04 11:00:58

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: agm033398808).

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 agm033398808
data_agm033398808
_cell_length_a     4.46207
_cell_length_b     4.46207
_cell_length_c     7.78590
_cell_angle_alpha  73.37054
_cell_angle_beta   106.62946
_cell_angle_gamma  119.90567
_cell_volume       126.82040
_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
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.75208 0.24792 0.75593 1.00000
  Ga2 Ga 0.24792 0.75208 0.24407 1.00000
  Rh1 Rh 0.37805 0.62195 0.63400 1.00000
  Rh2 Rh 0.87304 0.12696 0.11911 1.00000
  Rh3 Rh 0.12696 0.87304 0.88089 1.00000
  Rh4 Rh 0.62195 0.37805 0.36600 1.00000
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