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ErTm(GaRh2)2

Alexandria ALEX

Alex-ID: agm032259396 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ErTm(GaRh2)2
Alex-ID
agm032259396
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
131.61
ų
Cell a
7.8668
Å
Cell b
7.8668
Å
Cell c
7.8668
Å
α angle
33.43
°
β angle
33.43
°
γ angle
33.43
°

Composition

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

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.8811
eV/atom
Corrected total energy
-51.5475
eV
Raw total energy
-51.5475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
1.5052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Er3Tm(GaRh2)4 ErTm3(GaRh2)4

Computed at

2025-01-22 11:57:36

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: agm032259396).

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 agm032259396
data_agm032259396
_cell_length_a     7.86679
_cell_length_b     7.86679
_cell_length_c     7.86679
_cell_angle_alpha  33.43239
_cell_angle_beta   33.43239
_cell_angle_gamma  33.43239
_cell_volume       131.60580
_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 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.24980 0.24980 0.24980 1.00000
  Ga2 Ga 0.75020 0.75020 0.75020 1.00000
  Rh1 Rh 0.62464 0.62464 0.62464 1.00000
  Rh2 Rh 0.12519 0.12519 0.12519 1.00000
  Rh3 Rh 0.87481 0.87481 0.87481 1.00000
  Rh4 Rh 0.37536 0.37536 0.37536 1.00000
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