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AcSc3(MoN3)2

Alexandria ALEX

Alex-ID: agm044505040 · Space group: C2/m (#12)

Basic Information

Formula
AcSc3(MoN3)2
Alex-ID
agm044505040
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.16
ų
Cell a
5.6294
Å
Cell b
5.6294
Å
Cell c
5.6378
Å
α angle
80.69
°
β angle
80.69
°
γ angle
117.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSc3(MoN3)2
Ac
1.00 · 8.3%
Sc
3.00 · 25.0%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3142
eV/atom
Formation energy
-1.2127
eV/atom
Corrected total energy
-107.0321
eV
Raw total energy
-107.0321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0706
eV
DOS at Fermi level
1.9291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Ac2Mo2N5 Sc2MoN3 ScN Mo

Computed at

2024-10-15 03:18:45.593829

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: agm044505040).

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 agm044505040
data_agm044505040
_cell_length_a     5.62941
_cell_length_b     5.62941
_cell_length_c     5.63777
_cell_angle_alpha  80.69231
_cell_angle_beta   80.69231
_cell_angle_gamma  117.13605
_cell_volume       151.15625
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.82704 0.17296 0.50000 1.00000
  Sc2 Sc 0.17296 0.82704 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.63600 0.36400 0.00000 1.00000
  Mo2 Mo 0.36400 0.63600 0.00000 1.00000
  N1 N 0.53750 0.89687 0.25733 1.00000
  N2 N 0.72695 0.72695 0.73559 1.00000
  N3 N 0.46250 0.10313 0.74267 1.00000
  N4 N 0.89687 0.53750 0.25733 1.00000
  N5 N 0.27305 0.27305 0.26441 1.00000
  N6 N 0.10313 0.46250 0.74267 1.00000
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