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Sr3Ho6Sc

Alexandria ALEX

Alex-ID: agm012725864 · Space group: P-1 (#2)

Basic Information

Formula
Sr3Ho6Sc
Alex-ID
agm012725864
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
347.74
ų
Cell a
6.2986
Å
Cell b
8.2403
Å
Cell c
9.7086
Å
α angle
132.41
°
β angle
70.61
°
γ angle
97.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ho6Sc
Sr
3.00 · 30.0%
Ho
6.00 · 60.0%
Sc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2286
eV/atom
Formation energy
0.2286
eV/atom
Corrected total energy
-36.5851
eV
Raw total energy
-36.5851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1009_spg1

Decomposition

Sr Ho Sc

Computed at

2024-06-27 12:10:01.696919

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: agm012725864).

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 agm012725864
data_agm012725864
_cell_length_a     6.29861
_cell_length_b     8.24029
_cell_length_c     9.70862
_cell_angle_alpha  132.40785
_cell_angle_beta   70.61406
_cell_angle_gamma  97.44429
_cell_volume       347.73557
_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
  Sr1 Sr 0.39569 0.99683 0.20672 1.00000
  Sr2 Sr 0.60431 0.00317 0.79328 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.82259 0.48596 0.88793 1.00000
  Ho2 Ho 0.57703 0.52651 0.31375 1.00000
  Ho3 Ho 0.17741 0.51404 0.11207 1.00000
  Ho4 Ho 0.42297 0.47349 0.68625 1.00000
  Ho5 Ho 0.79719 0.99960 0.40739 1.00000
  Ho6 Ho 0.20281 0.00040 0.59261 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
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