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Sc6Ag2HN

Alexandria ALEX

Alex-ID: agm007495074 · Space group: Fm-3m (#225)

Basic Information

Formula
Sc6Ag2HN
Alex-ID
agm007495074
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
177.17
ų
Cell a
6.3043
Å
Cell b
6.3043
Å
Cell c
6.3043
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Ag2HN
Sc
6.00 · 60.0%
Ag
2.00 · 20.0%
H
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.5913
eV/atom
Corrected total energy
-60.7972
eV
Raw total energy
-60.7972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
16.7677
Total magnetisation
-0.0483
μB

Additional Information

Prototype ID

ABC2D6_393_spg12

Decomposition

Sc2Ag Sc2AgH2 Sc3AgN Sc

Computed at

2024-04-22 10:43:41.524971

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: agm007495074).

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 agm007495074
data_agm007495074
_cell_length_a     6.30427
_cell_length_b     6.30427
_cell_length_c     6.30427
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       177.17000
_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 0.74380 0.25620 0.25620 1.00000
  Sc2 Sc 0.25620 0.74380 0.74380 1.00000
  Sc3 Sc 0.25620 0.25620 0.74380 1.00000
  Sc4 Sc 0.74380 0.25620 0.74380 1.00000
  Sc5 Sc 0.25620 0.74380 0.25620 1.00000
  Sc6 Sc 0.74380 0.74380 0.25620 1.00000
  Ag1 Ag 0.75000 0.75000 0.75000 1.00000
  Ag2 Ag 0.25000 0.25000 0.25000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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