Navigation

HEAS Data Platform · Materials Science Database

Ho3Sc3OsPb2

Alexandria ALEX

Alex-ID: agm036498397 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ho3Sc3OsPb2
Alex-ID
agm036498397
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
227.64
ų
Cell a
7.8085
Å
Cell b
7.8085
Å
Cell c
4.3110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sc3OsPb2
Ho
3.00 · 33.3%
Sc
3.00 · 33.3%
Os
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4688
eV/atom
Corrected total energy
-55.5954
eV
Raw total energy
-55.5954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Ho3Sc3OsPb2

Computed at

2024-12-06 04:34:32

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: agm036498397).

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 agm036498397
data_agm036498397
_cell_length_a     7.80847
_cell_length_b     7.80847
_cell_length_c     4.31099
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       227.63504
_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 0.60395 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.60395 0.00000 1.00000
  Ho3 Ho 0.39605 0.39605 0.00000 1.00000
  Sc1 Sc 0.77053 0.77053 0.50000 1.00000
  Sc2 Sc 0.00000 0.22947 0.50000 1.00000
  Sc3 Sc 0.22947 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.66667 0.33333 0.50000 1.00000
  Pb2 Pb 0.33333 0.66667 0.50000 1.00000
Get direct link