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SmHo(TmCu2)2

Alexandria ALEX

Alex-ID: agm032254032 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SmHo(TmCu2)2
Alex-ID
agm032254032
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.46
ų
Cell a
8.4897
Å
Cell b
8.4897
Å
Cell c
8.4897
Å
α angle
33.44
°
β angle
33.44
°
γ angle
33.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo(TmCu2)2
Sm
1.00 · 12.5%
Ho
1.00 · 12.5%
Tm
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.2247
eV/atom
Corrected total energy
-36.6826
eV
Raw total energy
-36.6826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.5965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

HoTm2Cu3 SmCu

Computed at

2025-07-01 19:03:44

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: agm032254032).

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 agm032254032
data_agm032254032
_cell_length_a     8.48970
_cell_length_b     8.48970
_cell_length_c     8.48970
_cell_angle_alpha  33.43778
_cell_angle_beta   33.43778
_cell_angle_gamma  33.43778
_cell_volume       165.45751
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.24896 0.24896 0.24896 1.00000
  Tm2 Tm 0.75104 0.75104 0.75104 1.00000
  Cu1 Cu 0.62310 0.62310 0.62310 1.00000
  Cu2 Cu 0.12636 0.12636 0.12636 1.00000
  Cu3 Cu 0.87364 0.87364 0.87364 1.00000
  Cu4 Cu 0.37690 0.37690 0.37690 1.00000
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