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Sm4Ho12Au

Alexandria ALEX

Alex-ID: agm099511684 · Space group: P4/mmm (#123)

Basic Information

Formula
Sm4Ho12Au
Alex-ID
agm099511684
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
546.34
ų
Cell a
10.1584
Å
Cell b
10.1584
Å
Cell c
5.2943
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Ho12Au
Sm
4.00 · 23.5%
Ho
12.00 · 70.6%
Au
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-77.0778
eV
Raw total energy
-77.0778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.6826
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Sm2Ho7 Ho2Au Sm

Computed at

2025-04-21 08:20:16

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: agm099511684).

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 agm099511684
data_agm099511684
_cell_length_a     10.15841
_cell_length_b     10.15841
_cell_length_c     5.29430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       546.33571
_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 0.75076 0.75076 0.00000 1.00000
  Sm2 Sm 0.24924 0.75076 0.00000 1.00000
  Sm3 Sm 0.75076 0.24924 0.00000 1.00000
  Sm4 Sm 0.24924 0.24924 0.00000 1.00000
  Ho1 Ho 0.00000 0.71894 0.50000 1.00000
  Ho2 Ho 0.50000 0.74190 0.50000 1.00000
  Ho3 Ho 0.00000 0.28106 0.50000 1.00000
  Ho4 Ho 0.50000 0.25810 0.50000 1.00000
  Ho5 Ho 0.71894 0.00000 0.50000 1.00000
  Ho6 Ho 0.28106 0.00000 0.50000 1.00000
  Ho7 Ho 0.74190 0.50000 0.50000 1.00000
  Ho8 Ho 0.25810 0.50000 0.50000 1.00000
  Ho9 Ho 0.00000 0.00000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.00000 1.00000
  Ho11 Ho 0.00000 0.50000 0.00000 1.00000
  Ho12 Ho 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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