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HoScPb2

Alexandria ALEX

Alex-ID: agm005689817 · Space group: P2/c (#13)

Basic Information

Formula
HoScPb2
Alex-ID
agm005689817
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
437.46
ų
Cell a
6.2024
Å
Cell b
6.2096
Å
Cell c
11.8673
Å
α angle
90.00
°
β angle
106.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoScPb2
Ho
4.00 · 25.0%
Sc
4.00 · 25.0%
Pb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.3697
eV/atom
Corrected total energy
-79.2217
eV
Raw total energy
-79.2217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.2922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7718_spg13

Decomposition

Ho2Sc3Pb4 HoPb2

Computed at

2023-07-13 11:29:12.235064

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: agm005689817).

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 agm005689817
data_agm005689817
_cell_length_a     6.20239
_cell_length_b     6.20955
_cell_length_c     11.86734
_cell_angle_alpha  90.00080
_cell_angle_beta   106.84113
_cell_angle_gamma  90.00148
_cell_volume       437.45718
_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 0.55770 0.87241 0.37152 1.00000
  Ho2 Ho 0.44230 0.12759 0.62848 1.00000
  Ho3 Ho 0.94229 0.87241 0.12848 1.00000
  Ho4 Ho 0.05771 0.12759 0.87152 1.00000
  Sc1 Sc 0.95130 0.63005 0.62169 1.00000
  Sc2 Sc 0.04870 0.36995 0.37831 1.00000
  Sc3 Sc 0.54867 0.63006 0.87831 1.00000
  Sc4 Sc 0.45133 0.36994 0.12169 1.00000
  Pb1 Pb 0.94576 0.37326 0.11124 1.00000
  Pb2 Pb 0.05424 0.62674 0.88876 1.00000
  Pb3 Pb 0.55427 0.37326 0.38876 1.00000
  Pb4 Pb 0.44573 0.62674 0.61124 1.00000
  Pb5 Pb 0.57309 0.13516 0.90080 1.00000
  Pb6 Pb 0.42691 0.86484 0.09920 1.00000
  Pb7 Pb 0.92691 0.13515 0.59920 1.00000
  Pb8 Pb 0.07309 0.86485 0.40080 1.00000
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