Navigation

HEAS Data Platform · Materials Science Database

NdSm(MoN3)2

Alexandria ALEX

Alex-ID: agm017487081 · Space group: C2/c (#15)

Basic Information

Formula
NdSm(MoN3)2
Alex-ID
agm017487081
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
317.08
ų
Cell a
7.3343
Å
Cell b
7.3343
Å
Cell c
6.2791
Å
α angle
75.87
°
β angle
75.87
°
γ angle
83.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm(MoN3)2
Nd
2.00 · 10.0%
Sm
2.00 · 10.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0883
eV/atom
Corrected total energy
-179.5123
eV
Raw total energy
-179.5123
eV

Electronic Structure

Indirect band gap
2.0394
eV
Direct band gap
2.2268
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

NdSm(MoN3)2

Computed at

2024-11-17 05:23:03.274717

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: agm017487081).

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 agm017487081
data_agm017487081
_cell_length_a     7.33433
_cell_length_b     7.33433
_cell_length_c     6.27909
_cell_angle_alpha  75.86859
_cell_angle_beta   75.86859
_cell_angle_gamma  83.38964
_cell_volume       317.08005
_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 0.31210 0.68790 0.25000 1.00000
  Nd2 Nd 0.68790 0.31210 0.75000 1.00000
  Sm1 Sm 0.91115 0.08885 0.25000 1.00000
  Sm2 Sm 0.08885 0.91115 0.75000 1.00000
  Mo1 Mo 0.80130 0.61900 0.25169 1.00000
  Mo2 Mo 0.38100 0.19870 0.24831 1.00000
  Mo3 Mo 0.19870 0.38100 0.74831 1.00000
  Mo4 Mo 0.61900 0.80130 0.75169 1.00000
  N1 N 0.99952 0.77716 0.15090 1.00000
  N2 N 0.22284 0.00048 0.34910 1.00000
  N3 N 0.00048 0.22284 0.84910 1.00000
  N4 N 0.77716 0.99952 0.65090 1.00000
  N5 N 0.88741 0.38350 0.34905 1.00000
  N6 N 0.61650 0.11259 0.15095 1.00000
  N7 N 0.11259 0.61650 0.65095 1.00000
  N8 N 0.38350 0.88741 0.84905 1.00000
  N9 N 0.66088 0.62855 0.02000 1.00000
  N10 N 0.37145 0.33912 0.48000 1.00000
  N11 N 0.33912 0.37145 0.98000 1.00000
  N12 N 0.62855 0.66088 0.52000 1.00000
Get direct link