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Sm4HoAg5

Alexandria ALEX

Alex-ID: agm061556871 · Space group: R-3m (#166)

Basic Information

Formula
Sm4HoAg5
Alex-ID
agm061556871
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
252.46
ų
Cell a
5.2276
Å
Cell b
5.2276
Å
Cell c
11.0848
Å
α angle
76.36
°
β angle
103.64
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4HoAg5
Sm
4.00 · 40.0%
Ho
1.00 · 10.0%
Ag
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.2835
eV/atom
Corrected total energy
-40.5640
eV
Raw total energy
-40.5640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.1638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_169_spg166

Decomposition

Sm4HoAg5

Computed at

2024-11-18 14:30:32.867977

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: agm061556871).

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 agm061556871
data_agm061556871
_cell_length_a     5.22758
_cell_length_b     5.22758
_cell_length_c     11.08475
_cell_angle_alpha  76.35838
_cell_angle_beta   103.64162
_cell_angle_gamma  119.98357
_cell_volume       252.46024
_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 0.20009 0.79991 0.09978 1.00000
  Sm2 Sm 0.39892 0.60108 0.69757 1.00000
  Sm3 Sm 0.60108 0.39892 0.30243 1.00000
  Sm4 Sm 0.79991 0.20009 0.90022 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.90201 0.09799 0.20475 1.00000
  Ag2 Ag 0.09799 0.90201 0.79525 1.00000
  Ag3 Ag 0.30098 0.69902 0.40217 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
  Ag5 Ag 0.69902 0.30098 0.59783 1.00000
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