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Sm2ErTm2

Alexandria ALEX

Alex-ID: agm012428343 · Space group: R-3m (#166)

Basic Information

Formula
Sm2ErTm2
Alex-ID
agm012428343
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.74
ų
Cell a
14.5821
Å
Cell b
14.5821
Å
Cell c
14.5821
Å
α angle
13.99
°
β angle
13.99
°
γ angle
13.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ErTm2
Sm
2.00 · 40.0%
Er
1.00 · 20.0%
Tm
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
0.0224
eV/atom
Corrected total energy
-22.8408
eV
Raw total energy
-22.8408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_105_spg164

Decomposition

ErTm2 Sm

Computed at

2025-04-16 18:25:46

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: agm012428343).

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 agm012428343
data_agm012428343
_cell_length_a     14.58215
_cell_length_b     14.58215
_cell_length_c     14.58215
_cell_angle_alpha  13.99078
_cell_angle_beta   13.99078
_cell_angle_gamma  13.99078
_cell_volume       157.73816
_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
  Sm1 Sm 0.20117 0.20117 0.20117 1.00000
  Sm2 Sm 0.79883 0.79883 0.79883 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.60141 0.60141 0.60141 1.00000
  Tm2 Tm 0.39859 0.39859 0.39859 1.00000
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