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Sc4Cu8H

Alexandria ALEX

Alex-ID: agm098024761 · Space group: P6/mmm (#191)

Basic Information

Formula
Sc4Cu8H
Alex-ID
agm098024761
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
200.40
ų
Cell a
8.2806
Å
Cell b
8.2806
Å
Cell c
3.3751
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Cu8H
Sc
4.00 · 30.8%
Cu
8.00 · 61.5%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1939
eV/atom
Formation energy
-0.0744
eV/atom
Corrected total energy
-62.8120
eV
Raw total energy
-62.8120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_392_spg12

Decomposition

ScCu2 Sc2Cu7 ScH2

Computed at

2025-06-16 02:09:14

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: agm098024761).

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 agm098024761
data_agm098024761
_cell_length_a     8.28055
_cell_length_b     8.28055
_cell_length_c     3.37512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00802
_cell_volume       200.40240
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.83190 0.16810 0.50000 1.00000
  Cu2 Cu 0.33555 0.16768 0.50000 1.00000
  Cu3 Cu 0.33353 0.66647 0.50000 1.00000
  Cu4 Cu 0.83232 0.66445 0.50000 1.00000
  Cu5 Cu 0.16768 0.33555 0.50000 1.00000
  Cu6 Cu 0.66647 0.33353 0.50000 1.00000
  Cu7 Cu 0.66445 0.83232 0.50000 1.00000
  Cu8 Cu 0.16810 0.83190 0.50000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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