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Sc3AgN

Alexandria ALEX

Alex-ID: agm003108564 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sc3AgN
Alex-ID
agm003108564
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
176.45
ų
Cell a
7.0804
Å
Cell b
4.4057
Å
Cell c
6.3167
Å
α angle
90.00
°
β angle
116.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3AgN
Sc
6.00 · 60.0%
Ag
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.9369
eV/atom
Corrected total energy
-68.9660
eV
Raw total energy
-68.9660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
14.3903
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_504_spg65

Decomposition

Sc3AgN

Computed at

2016-05-25 19:56:38

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: agm003108564).

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 agm003108564
data_agm003108564
_cell_length_a     7.08045
_cell_length_b     4.40574
_cell_length_c     6.31673
_cell_angle_alpha  89.99953
_cell_angle_beta   116.43403
_cell_angle_gamma  90.00024
_cell_volume       176.44636
_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 0.37032 0.32982 0.97177 1.00000
  Sc2 Sc 0.37033 0.32982 0.47178 1.00000
  Sc3 Sc 0.87008 0.32983 0.21509 1.00000
  Sc4 Sc 0.13944 0.82983 0.10658 1.00000
  Sc5 Sc 0.60124 0.82982 0.83700 1.00000
  Sc6 Sc 0.87056 0.32983 0.72846 1.00000
  Ag1 Ag 0.11612 0.82993 0.59481 1.00000
  Ag2 Ag 0.62450 0.82991 0.34874 1.00000
  N1 N 0.12736 0.32983 0.10047 1.00000
  N2 N 0.61330 0.32982 0.84311 1.00000
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