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SmHoCo4

Alexandria ALEX

Alex-ID: agm069155751 · Space group: I-4m2 (#119)

Basic Information

Formula
SmHoCo4
Alex-ID
agm069155751
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
105.00
ų
Cell a
7.2293
Å
Cell b
7.2293
Å
Cell c
7.2293
Å
α angle
148.13
°
β angle
148.13
°
γ angle
45.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHoCo4
Sm
1.00 · 16.7%
Ho
1.00 · 16.7%
Co
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.1244
eV/atom
Corrected total energy
-38.5438
eV
Raw total energy
-38.5438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2931
Total magnetisation
3.4169
μB

Additional Information

Prototype ID

ABC4_479_spg119

Decomposition

HoCo3 SmCo

Computed at

2025-04-16 13:57:47

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: agm069155751).

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 agm069155751
data_agm069155751
_cell_length_a     7.22932
_cell_length_b     7.22932
_cell_length_c     7.22932
_cell_angle_alpha  148.12672
_cell_angle_beta   148.12672
_cell_angle_gamma  45.69833
_cell_volume       104.99810
_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 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.66682 0.16682 0.50000 1.00000
  Co2 Co 0.58521 0.58521 0.00000 1.00000
  Co3 Co 0.83318 0.33318 0.50000 1.00000
  Co4 Co 0.41479 0.41479 0.00000 1.00000
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