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HoScCo3Sn4

Alexandria ALEX

Alex-ID: agm085736664 · Space group: P6/mmm (#191)

Basic Information

Formula
HoScCo3Sn4
Alex-ID
agm085736664
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
183.46
ų
Cell a
5.2079
Å
Cell b
5.2079
Å
Cell c
7.8107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoScCo3Sn4
Ho
1.00 · 11.1%
Sc
1.00 · 11.1%
Co
3.00 · 33.3%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2695
eV/atom
Formation energy
-0.1291
eV/atom
Corrected total energy
-49.4546
eV
Raw total energy
-49.4546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4004
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

Ho7Co6Sn23 ScCo2Sn Ho5(Co2Sn5)2 Co

Computed at

2025-02-23 11:00:23

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: agm085736664).

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 agm085736664
data_agm085736664
_cell_length_a     5.20792
_cell_length_b     5.20792
_cell_length_c     7.81067
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.46272
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.33333 0.66667 0.77479 1.00000
  Sn2 Sn 0.66667 0.33333 0.22521 1.00000
  Sn3 Sn 0.66667 0.33333 0.77479 1.00000
  Sn4 Sn 0.33333 0.66667 0.22521 1.00000
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