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AcScMoN4

Alexandria ALEX

Alex-ID: agm064651978 · Space group: Cmcm (#63)

Basic Information

Formula
AcScMoN4
Alex-ID
agm064651978
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
202.06
ų
Cell a
7.0952
Å
Cell b
7.0952
Å
Cell c
5.6896
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcScMoN4
Ac
2.00 · 14.3%
Sc
2.00 · 14.3%
Mo
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3807
eV/atom
Formation energy
-0.9993
eV/atom
Corrected total energy
-120.1520
eV
Raw total energy
-120.1520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0803
eV
DOS at Fermi level
2.2565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

AcMoN3 ScN

Computed at

2024-10-22 12:40:01.611009

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: agm064651978).

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 agm064651978
data_agm064651978
_cell_length_a     7.09517
_cell_length_b     7.09517
_cell_length_c     5.68960
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.13211
_cell_volume       202.06406
_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 0.89088 0.10912 0.25000 1.00000
  Ac2 Ac 0.10912 0.89088 0.75000 1.00000
  Sc1 Sc 0.41238 0.58762 0.75000 1.00000
  Sc2 Sc 0.58762 0.41238 0.25000 1.00000
  Mo1 Mo 0.22869 0.77131 0.25000 1.00000
  Mo2 Mo 0.77131 0.22869 0.75000 1.00000
  N1 N 0.56121 0.43879 0.75000 1.00000
  N2 N 0.08710 0.91290 0.25000 1.00000
  N3 N 0.43879 0.56121 0.25000 1.00000
  N4 N 0.91290 0.08710 0.75000 1.00000
  N5 N 0.50000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.50000 0.00000 1.00000
  N7 N 0.50000 0.00000 0.00000 1.00000
  N8 N 0.00000 0.50000 0.50000 1.00000
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