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Sc6In2N

Alexandria ALEX

Alex-ID: agm005809964 · Space group: Fm-3m (#225)

Basic Information

Formula
Sc6In2N
Alex-ID
agm005809964
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
184.14
ų
Cell a
6.3860
Å
Cell b
6.3860
Å
Cell c
6.3856
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6In2N
Sc
6.00 · 66.7%
In
2.00 · 22.2%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.7668
eV/atom
Corrected total energy
-58.3826
eV
Raw total energy
-58.3826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1007
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

Sc3In Sc3InN

Computed at

2023-07-12 21:40:17.922050

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: agm005809964).

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 agm005809964
data_agm005809964
_cell_length_a     6.38602
_cell_length_b     6.38602
_cell_length_c     6.38562
_cell_angle_alpha  60.00185
_cell_angle_beta   60.00186
_cell_angle_gamma  59.99527
_cell_volume       184.13869
_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 0.25626 0.25626 0.74364 1.00000
  Sc2 Sc 0.25630 0.74383 0.25618 1.00000
  Sc3 Sc 0.74370 0.25617 0.74382 1.00000
  Sc4 Sc 0.74383 0.25630 0.25618 1.00000
  Sc5 Sc 0.25617 0.74370 0.74382 1.00000
  Sc6 Sc 0.74374 0.74374 0.25636 1.00000
  In1 In 0.25000 0.25000 0.25015 1.00000
  In2 In 0.75000 0.75000 0.74985 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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