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Ca3ScN3

Alexandria ALEX

Alex-ID: agm005287680 · Space group: P6_3/m (#176)

Basic Information

Formula
Ca3ScN3
Alex-ID
agm005287680
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
248.75
ų
Cell a
7.5579
Å
Cell b
7.5579
Å
Cell c
5.0284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3ScN3
Ca
6.00 · 42.9%
Sc
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2500
eV/atom
Formation energy
-1.0250
eV/atom
Corrected total energy
-86.7399
eV
Raw total energy
-86.7399
eV

Electronic Structure

Indirect band gap
0.3344
eV
Direct band gap
0.3587
eV
DOS at Fermi level
0.3606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

Ca3N2 ScN

Computed at

2023-05-06 17:49:04.540765

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: agm005287680).

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 agm005287680
data_agm005287680
_cell_length_a     7.55788
_cell_length_b     7.55788
_cell_length_c     5.02837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.74738
_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
  Ca1 Ca 0.93356 0.66913 0.25000 1.00000
  Ca2 Ca 0.73558 0.06644 0.25000 1.00000
  Ca3 Ca 0.33087 0.26442 0.25000 1.00000
  Ca4 Ca 0.06644 0.33087 0.75000 1.00000
  Ca5 Ca 0.26442 0.93356 0.75000 1.00000
  Ca6 Ca 0.66913 0.73558 0.75000 1.00000
  Sc1 Sc 0.66667 0.33333 0.75000 1.00000
  Sc2 Sc 0.33333 0.66667 0.25000 1.00000
  N1 N 0.91802 0.62365 0.75000 1.00000
  N2 N 0.70562 0.08198 0.75000 1.00000
  N3 N 0.37635 0.29438 0.75000 1.00000
  N4 N 0.08198 0.37635 0.25000 1.00000
  N5 N 0.29438 0.91802 0.25000 1.00000
  N6 N 0.62365 0.70562 0.25000 1.00000
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