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Nd3Cr(MoN3)2

Alexandria ALEX

Alex-ID: agm045459183 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Cr(MoN3)2
Alex-ID
agm045459183
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.73
ų
Cell a
5.7232
Å
Cell b
5.7232
Å
Cell c
5.7132
Å
α angle
80.39
°
β angle
80.39
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Cr(MoN3)2
Nd
3.00 · 25.0%
Cr
1.00 · 8.3%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2249
eV/atom
Formation energy
-0.9158
eV/atom
Corrected total energy
-104.3077
eV
Raw total energy
-104.3077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
5.2065
Total magnetisation
2.3716
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

NdMoN2 Nd2CrN4 Cr2N NdN

Computed at

2024-10-15 00:32:24.084568

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: agm045459183).

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 agm045459183
data_agm045459183
_cell_length_a     5.72320
_cell_length_b     5.72320
_cell_length_c     5.71318
_cell_angle_alpha  80.38678
_cell_angle_beta   80.38678
_cell_angle_gamma  120.01357
_cell_volume       152.73275
_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
  Nd1 Nd 0.83284 0.16716 0.00000 1.00000
  Nd2 Nd 0.16716 0.83284 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.66727 0.33273 0.50000 1.00000
  Mo2 Mo 0.33273 0.66727 0.50000 1.00000
  N1 N 0.60982 0.93281 0.70241 1.00000
  N2 N 0.74431 0.74431 0.29739 1.00000
  N3 N 0.39018 0.06719 0.29759 1.00000
  N4 N 0.93281 0.60982 0.70241 1.00000
  N5 N 0.25569 0.25569 0.70261 1.00000
  N6 N 0.06719 0.39018 0.29759 1.00000
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