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Sc4H2Pb

Alexandria ALEX

Alex-ID: agm003458908 · Space group: P1 (#1)

Basic Information

Formula
Sc4H2Pb
Alex-ID
agm003458908
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
248.52
ų
Cell a
5.8510
Å
Cell b
6.6705
Å
Cell c
8.2871
Å
α angle
125.81
°
β angle
95.50
°
γ angle
101.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4H2Pb
Sc
8.00 · 57.1%
H
4.00 · 28.6%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-0.4212
eV/atom
Corrected total energy
-76.9244
eV
Raw total energy
-76.9244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0448
eV
DOS at Fermi level
14.5479
Total magnetisation
-0.0041
μB

Additional Information

Prototype ID

AB2C4_1280_spg1

Decomposition

Sc5Pb3 ScH2 Sc

Computed at

2022-02-17 18:35:38.513165

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: agm003458908).

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 agm003458908
data_agm003458908
_cell_length_a     5.85105
_cell_length_b     6.67047
_cell_length_c     8.28708
_cell_angle_alpha  125.81016
_cell_angle_beta   95.49681
_cell_angle_gamma  101.03697
_cell_volume       248.51582
_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
  Sc1 Sc 0.93238 0.17707 0.30429 1.00000
  Sc2 Sc 0.51100 0.45941 0.38907 1.00000
  Sc3 Sc 0.92144 0.66832 0.79487 1.00000
  Sc4 Sc 0.75673 0.06300 0.60882 1.00000
  Sc5 Sc 0.35977 0.85715 0.21319 1.00000
  Sc6 Sc 0.35299 0.36830 0.71297 1.00000
  Sc7 Sc 0.50943 0.96538 0.90357 1.00000
  Sc8 Sc 0.77415 0.58035 0.11497 1.00000
  H1 H 0.70167 0.40451 0.81076 1.00000
  H2 H 0.58354 0.72786 0.32753 1.00000
  H3 H 0.58231 0.12462 0.20223 1.00000
  H4 H 0.99991 0.32344 0.60872 1.00000
  Pb1 Pb 0.14117 0.77201 0.51000 1.00000
  Pb2 Pb 0.12349 0.25858 0.99901 1.00000
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