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Sr2(HoSc3)3

Alexandria ALEX

Alex-ID: agm012198261 · Space group: P1 (#1)

Basic Information

Formula
Sr2(HoSc3)3
Alex-ID
agm012198261
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
401.74
ų
Cell a
5.9974
Å
Cell b
8.8340
Å
Cell c
8.8578
Å
α angle
110.66
°
β angle
107.00
°
γ angle
99.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2(HoSc3)3
Sr
2.00 · 14.3%
Ho
3.00 · 21.4%
Sc
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1875
eV/atom
Formation energy
0.1875
eV/atom
Corrected total energy
-71.4732
eV
Raw total energy
-71.4732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
25.5872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_401_spg1

Decomposition

Sr Ho Sc

Computed at

2024-06-01 17:22:31.440359

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: agm012198261).

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 agm012198261
data_agm012198261
_cell_length_a     5.99735
_cell_length_b     8.83402
_cell_length_c     8.85776
_cell_angle_alpha  110.66157
_cell_angle_beta   107.00259
_cell_angle_gamma  99.04378
_cell_volume       401.74331
_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 0.58894 0.72877 0.02860 1.00000
  Sr2 Sr 0.40285 0.26037 0.90111 1.00000
  Ho1 Ho 0.17977 0.96226 0.11046 1.00000
  Ho2 Ho 0.41891 0.78765 0.39765 1.00000
  Ho3 Ho 0.58223 0.21711 0.53196 1.00000
  Sc1 Sc 0.99621 0.49333 0.96308 1.00000
  Sc2 Sc 0.77381 0.17269 0.21219 1.00000
  Sc3 Sc 0.23787 0.82576 0.71306 1.00000
  Sc4 Sc 0.29097 0.38344 0.27671 1.00000
  Sc5 Sc 0.71829 0.63012 0.66134 1.00000
  Sc6 Sc 0.81140 0.03883 0.80585 1.00000
  Sc7 Sc 0.99832 0.00038 0.46639 1.00000
  Sc8 Sc 0.13369 0.42577 0.59536 1.00000
  Sc9 Sc 0.86674 0.57352 0.33624 1.00000
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