Sc(H4Au)3

Alexandria ALEX

Alex-ID: agm007305680 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula

Sc(H4Au)3

Alex-ID

agm007305680

Elements

Sites

Space group

R3c (#161)

Crystal system

trigonal

Volume

372.51

Å³

Cell a

7.5035

Cell b

7.5035

Cell c

7.5035

α angle

72.23

β angle

72.23

γ angle

72.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sc(H4Au)3

2.00 · 6.3%

24.00 · 75.0%

6.00 · 18.8%

Energy & Stability

Energy above hull

0.1208

eV/atom

Formation energy

-0.0609

eV/atom

Corrected total energy

-112.0313

Raw total energy

-112.0313

Electronic Structure

Indirect band gap

1.6573

Direct band gap

1.7120

DOS at Fermi level

-0.0001

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_104_spg161

Decomposition

ScH3 H6Au ScAu4

Computed at

2024-02-09 13:31:37

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: agm007305680).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007305680
data_agm007305680
_cell_length_a     7.50349
_cell_length_b     7.50349
_cell_length_c     7.50349
_cell_angle_alpha  72.23322
_cell_angle_beta   72.23322
_cell_angle_gamma  72.23322
_cell_volume       372.50832
_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 0.97522 0.97522 0.97522 1.00000
  Sc2 Sc 0.47522 0.47522 0.47522 1.00000
  H1 H 0.84103 0.51535 0.77458 1.00000
  H2 H 0.59096 0.40805 0.70846 1.00000
  H3 H 0.90122 0.57499 0.78322 1.00000
  H4 H 0.96537 0.02923 0.68493 1.00000
  H5 H 0.46537 0.18493 0.52923 1.00000
  H6 H 0.40122 0.28322 0.07499 1.00000
  H7 H 0.09096 0.20846 0.90805 1.00000
  H8 H 0.78322 0.90122 0.57499 1.00000
  H9 H 0.34103 0.27458 0.01535 1.00000
  H10 H 0.40805 0.70846 0.59096 1.00000
  H11 H 0.18493 0.52923 0.46537 1.00000
  H12 H 0.01535 0.34103 0.27458 1.00000
  H13 H 0.07499 0.40122 0.28322 1.00000
  H14 H 0.51535 0.77458 0.84103 1.00000
  H15 H 0.68493 0.96537 0.02923 1.00000
  H16 H 0.90805 0.09096 0.20846 1.00000
  H17 H 0.20846 0.90805 0.09096 1.00000
  H18 H 0.28322 0.07499 0.40122 1.00000
  H19 H 0.27458 0.01535 0.34103 1.00000
  H20 H 0.02923 0.68493 0.96537 1.00000
  H21 H 0.52923 0.46537 0.18493 1.00000
  H22 H 0.77458 0.84103 0.51535 1.00000
  H23 H 0.70846 0.59096 0.40805 1.00000
  H24 H 0.57499 0.78322 0.90122 1.00000
  Au1 Au 0.27555 0.19280 0.71699 1.00000
  Au2 Au 0.77555 0.21699 0.69280 1.00000
  Au3 Au 0.21699 0.69280 0.77555 1.00000
  Au4 Au 0.71699 0.27555 0.19280 1.00000
  Au5 Au 0.19280 0.71699 0.27555 1.00000
  Au6 Au 0.69280 0.77555 0.21699 1.00000

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