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SmHo4Ag5

Alexandria ALEX

Alex-ID: agm014064203 · Space group: C2/m (#12)

Basic Information

Formula
SmHo4Ag5
Alex-ID
agm014064203
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.87
ų
Cell a
8.1144
Å
Cell b
8.1144
Å
Cell c
6.3138
Å
α angle
75.14
°
β angle
104.86
°
γ angle
143.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo4Ag5
Sm
1.00 · 10.0%
Ho
4.00 · 40.0%
Ag
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.3173
eV/atom
Corrected total energy
-40.4665
eV
Raw total energy
-40.4665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
5.0954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_70_spg2

Decomposition

SmHo4Ag5

Computed at

2025-01-22 05:04:32

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: agm014064203).

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 agm014064203
data_agm014064203
_cell_length_a     8.11442
_cell_length_b     8.11442
_cell_length_c     6.31382
_cell_angle_alpha  75.13605
_cell_angle_beta   104.86395
_cell_angle_gamma  142.99867
_cell_volume       240.86993
_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 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.70104 0.29896 0.29813 1.00000
  Ho2 Ho 0.90031 0.09969 0.10014 1.00000
  Ho3 Ho 0.29896 0.70104 0.70187 1.00000
  Ho4 Ho 0.09969 0.90031 0.89986 1.00000
  Ag1 Ag 0.29716 0.70284 0.19671 1.00000
  Ag2 Ag 0.10322 0.89678 0.39537 1.00000
  Ag3 Ag 0.89678 0.10322 0.60463 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
  Ag5 Ag 0.70284 0.29716 0.80329 1.00000
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