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Sm(HoCo)4

Alexandria ALEX

Alex-ID: agm003594792 · Space group: P4_2/n (#86)

Basic Information

Formula
Sm(HoCo)4
Alex-ID
agm003594792
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
393.55
ų
Cell a
5.5358
Å
Cell b
8.4316
Å
Cell c
8.4316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(HoCo)4
Sm
2.00 · 11.1%
Ho
8.00 · 44.4%
Co
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
-0.0496
eV/atom
Corrected total energy
-103.9576
eV
Raw total energy
-103.9576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
10.7056
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Ho5Co2 Sm5Co2 HoCo

Computed at

2022-04-04 17:04:56.916549

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: agm003594792).

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 agm003594792
data_agm003594792
_cell_length_a     5.53578
_cell_length_b     8.43164
_cell_length_c     8.43164
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.55279
_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
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.38365 0.31440 0.92250 1.00000
  Ho2 Ho 0.88365 0.57750 0.81440 1.00000
  Ho3 Ho 0.38365 0.68560 0.07750 1.00000
  Ho4 Ho 0.11635 0.18560 0.57750 1.00000
  Ho5 Ho 0.61635 0.92250 0.68560 1.00000
  Ho6 Ho 0.11635 0.81440 0.42250 1.00000
  Ho7 Ho 0.88365 0.42250 0.18560 1.00000
  Ho8 Ho 0.61635 0.07750 0.31440 1.00000
  Co1 Co 0.63229 0.76600 0.36036 1.00000
  Co2 Co 0.63229 0.23400 0.63964 1.00000
  Co3 Co 0.13229 0.86036 0.73400 1.00000
  Co4 Co 0.86771 0.26600 0.86036 1.00000
  Co5 Co 0.86771 0.73400 0.13964 1.00000
  Co6 Co 0.36771 0.36036 0.23400 1.00000
  Co7 Co 0.36771 0.63964 0.76600 1.00000
  Co8 Co 0.13229 0.13964 0.26600 1.00000
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