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ErSc(MoN3)2

Alexandria ALEX

Alex-ID: agm004980201 · Space group: C2/c (#15)

Basic Information

Formula
ErSc(MoN3)2
Alex-ID
agm004980201
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
300.68
ų
Cell a
6.1893
Å
Cell b
7.3782
Å
Cell c
7.3782
Å
α angle
79.83
°
β angle
71.12
°
γ angle
71.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc(MoN3)2
Er
2.00 · 10.0%
Sc
2.00 · 10.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-1.0936
eV/atom
Corrected total energy
-182.4153
eV
Raw total energy
-182.4152
eV

Electronic Structure

Indirect band gap
1.6077
eV
Direct band gap
1.6352
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_568_spg15

Decomposition

ErMoN3 MoN2 ScN

Computed at

2022-07-29 02:12:53.836762

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: agm004980201).

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 agm004980201
data_agm004980201
_cell_length_a     6.18925
_cell_length_b     7.37822
_cell_length_c     7.37822
_cell_angle_alpha  79.83347
_cell_angle_beta   71.11981
_cell_angle_gamma  71.11981
_cell_volume       300.67907
_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
  Er1 Er 0.25000 0.90742 0.09258 1.00000
  Er2 Er 0.75000 0.09258 0.90742 1.00000
  Sc1 Sc 0.25000 0.27308 0.72692 1.00000
  Sc2 Sc 0.75000 0.72692 0.27308 1.00000
  Mo1 Mo 0.31103 0.79328 0.62092 1.00000
  Mo2 Mo 0.18897 0.37908 0.20672 1.00000
  Mo3 Mo 0.68897 0.20672 0.37908 1.00000
  Mo4 Mo 0.81103 0.62092 0.79328 1.00000
  N1 N 0.16769 0.99689 0.78174 1.00000
  N2 N 0.33231 0.21826 0.00311 1.00000
  N3 N 0.83231 0.00311 0.21826 1.00000
  N4 N 0.66769 0.78174 0.99689 1.00000
  N5 N 0.34245 0.87191 0.37358 1.00000
  N6 N 0.15755 0.62642 0.12809 1.00000
  N7 N 0.65755 0.12809 0.62642 1.00000
  N8 N 0.84245 0.37358 0.87191 1.00000
  N9 N 0.13595 0.60143 0.68617 1.00000
  N10 N 0.36405 0.31383 0.39857 1.00000
  N11 N 0.86405 0.39857 0.31383 1.00000
  N12 N 0.63595 0.68617 0.60143 1.00000
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