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Er3Sc(SnRh2)4

Alexandria ALEX

Alex-ID: agm050254445 · Space group: R-3m (#166)

Basic Information

Formula
Er3Sc(SnRh2)4
Alex-ID
agm050254445
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
284.31
ų
Cell a
15.4461
Å
Cell b
15.4461
Å
Cell c
15.4461
Å
α angle
17.30
°
β angle
17.30
°
γ angle
17.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Sc(SnRh2)4
Er
3.00 · 18.8%
Sc
1.00 · 6.3%
Sn
4.00 · 25.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.8417
eV/atom
Corrected total energy
-108.3096
eV
Raw total energy
-108.3096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
16.1147
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

ScSnRh2 ErSnRh2

Computed at

2025-04-01 20:43:59

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: agm050254445).

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 agm050254445
data_agm050254445
_cell_length_a     15.44609
_cell_length_b     15.44609
_cell_length_c     15.44609
_cell_angle_alpha  17.29805
_cell_angle_beta   17.29805
_cell_angle_gamma  17.29805
_cell_volume       284.30612
_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 0.75087 0.75087 0.75087 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.24913 0.24913 0.24913 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.62449 0.62449 0.62449 1.00000
  Sn2 Sn 0.37551 0.37551 0.37551 1.00000
  Sn3 Sn 0.87398 0.87398 0.87398 1.00000
  Sn4 Sn 0.12602 0.12602 0.12602 1.00000
  Rh1 Rh 0.93697 0.93697 0.93697 1.00000
  Rh2 Rh 0.68806 0.68806 0.68806 1.00000
  Rh3 Rh 0.18622 0.18622 0.18622 1.00000
  Rh4 Rh 0.43958 0.43958 0.43958 1.00000
  Rh5 Rh 0.56042 0.56042 0.56042 1.00000
  Rh6 Rh 0.31194 0.31194 0.31194 1.00000
  Rh7 Rh 0.81378 0.81378 0.81378 1.00000
  Rh8 Rh 0.06303 0.06303 0.06303 1.00000
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