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ErGa2(SnRh)4

Alexandria ALEX

Alex-ID: agm020176522 · Space group: I-42m (#121)

Basic Information

Formula
ErGa2(SnRh)4
Alex-ID
agm020176522
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
221.37
ų
Cell a
6.8402
Å
Cell b
6.8402
Å
Cell c
6.8402
Å
α angle
121.38
°
β angle
121.38
°
γ angle
87.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErGa2(SnRh)4
Er
1.00 · 9.1%
Ga
2.00 · 18.2%
Sn
4.00 · 36.4%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6410
eV/atom
Corrected total energy
-63.0895
eV
Raw total energy
-63.0895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

ErGa2(SnRh)4

Computed at

2025-02-07 02:38:12

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: agm020176522).

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 agm020176522
data_agm020176522
_cell_length_a     6.84019
_cell_length_b     6.84019
_cell_length_c     6.84019
_cell_angle_alpha  121.38239
_cell_angle_beta   121.38239
_cell_angle_gamma  87.62185
_cell_volume       221.36708
_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
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.47135 0.47135 0.34757 1.00000
  Sn2 Sn 0.12377 0.12377 0.65243 1.00000
  Sn3 Sn 0.87623 0.52865 0.00000 1.00000
  Sn4 Sn 0.52865 0.87623 0.00000 1.00000
  Rh1 Rh 0.24109 0.61518 0.00000 1.00000
  Rh2 Rh 0.61518 0.24109 0.00000 1.00000
  Rh3 Rh 0.38482 0.38482 0.62590 1.00000
  Rh4 Rh 0.75891 0.75891 0.37410 1.00000
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