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Sm2HoAg4

Alexandria ALEX

Alex-ID: agm044301970 · Space group: I4mm (#107)

Basic Information

Formula
Sm2HoAg4
Alex-ID
agm044301970
Elements
3
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
166.55
ų
Cell a
3.6830
Å
Cell b
3.6830
Å
Cell c
12.5543
Å
α angle
81.52
°
β angle
98.48
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2HoAg4
Sm
2.00 · 28.6%
Ho
1.00 · 14.3%
Ag
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.2832
eV/atom
Corrected total energy
-27.4129
eV
Raw total energy
-27.4129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4304
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C4_1744_spg107

Decomposition

HoAg2 SmAg

Computed at

2025-04-17 13:43:32

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: agm044301970).

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 agm044301970
data_agm044301970
_cell_length_a     3.68301
_cell_length_b     3.68301
_cell_length_c     12.55427
_cell_angle_alpha  81.52481
_cell_angle_beta   98.47519
_cell_angle_gamma  90.01330
_cell_volume       166.55405
_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 0.56211 0.43789 0.07716 1.00000
  Sm2 Sm 0.71597 0.28403 0.38373 1.00000
  Ho1 Ho 0.86610 0.13390 0.68328 1.00000
  Ag1 Ag 0.99001 0.00999 0.93361 1.00000
  Ag2 Ag 0.29757 0.70243 0.54633 1.00000
  Ag3 Ag 0.13699 0.86301 0.22636 1.00000
  Ag4 Ag 0.43323 0.56677 0.81753 1.00000
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