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Ce2Sc(MoN2)3

Alexandria ALEX

Alex-ID: agm040674968 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Sc(MoN2)3
Alex-ID
agm040674968
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.19
ų
Cell a
5.6468
Å
Cell b
5.6468
Å
Cell c
5.5222
Å
α angle
80.12
°
β angle
80.12
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sc(MoN2)3
Ce
2.00 · 16.7%
Sc
1.00 · 8.3%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
-1.1474
eV/atom
Corrected total energy
-112.1761
eV
Raw total energy
-112.1761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

CeMoN2 Sc2MoN3 MoN

Computed at

2024-10-22 15:35:16.298940

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: agm040674968).

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 agm040674968
data_agm040674968
_cell_length_a     5.64677
_cell_length_b     5.64677
_cell_length_c     5.52215
_cell_angle_alpha  80.12046
_cell_angle_beta   80.12046
_cell_angle_gamma  120.02313
_cell_volume       143.18971
_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
  Ce1 Ce 0.66410 0.33590 0.50000 1.00000
  Ce2 Ce 0.33590 0.66410 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.82594 0.17406 0.00000 1.00000
  Mo2 Mo 0.17406 0.82594 0.00000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.59949 0.91362 0.76616 1.00000
  N2 N 0.78123 0.78123 0.21697 1.00000
  N3 N 0.40051 0.08638 0.23384 1.00000
  N4 N 0.91362 0.59949 0.76616 1.00000
  N5 N 0.21877 0.21877 0.78303 1.00000
  N6 N 0.08638 0.40051 0.23384 1.00000
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