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Sm2Ho4Sc

Alexandria ALEX

Alex-ID: agm044302413 · Space group: R3m (#160)

Basic Information

Formula
Sm2Ho4Sc
Alex-ID
agm044302413
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
218.14
ų
Cell a
19.5488
Å
Cell b
19.5488
Å
Cell c
19.5488
Å
α angle
10.57
°
β angle
10.57
°
γ angle
10.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho4Sc
Sm
2.00 · 28.6%
Ho
4.00 · 57.1%
Sc
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
0.0369
eV/atom
Corrected total energy
-33.8346
eV
Raw total energy
-33.8346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5693
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C4_430_spg160

Decomposition

Sm2Ho7 Sm Sc

Computed at

2025-05-22 23:30:09

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: agm044302413).

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 agm044302413
data_agm044302413
_cell_length_a     19.54875
_cell_length_b     19.54875
_cell_length_c     19.54875
_cell_angle_alpha  10.56576
_cell_angle_beta   10.56576
_cell_angle_gamma  10.56576
_cell_volume       218.14463
_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 0.61928 0.61928 0.61928 1.00000
  Sm2 Sm 0.52162 0.52162 0.52162 1.00000
  Ho1 Ho 0.80547 0.80547 0.80547 1.00000
  Ho2 Ho 0.90375 0.90375 0.90375 1.00000
  Ho3 Ho 0.71621 0.71621 0.71621 1.00000
  Ho4 Ho 0.33513 0.33513 0.33513 1.00000
  Sc1 Sc 0.42762 0.42762 0.42762 1.00000
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