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LaNp2(MoN2)3

Alexandria ALEX

Alex-ID: agm044003194 · Space group: C2/m (#12)

Basic Information

Formula
LaNp2(MoN2)3
Alex-ID
agm044003194
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.11
ų
Cell a
5.7368
Å
Cell b
5.7368
Å
Cell c
5.5465
Å
α angle
79.86
°
β angle
79.86
°
γ angle
119.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNp2(MoN2)3
La
1.00 · 8.3%
Np
2.00 · 16.7%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2210
eV/atom
Formation energy
-0.9100
eV/atom
Corrected total energy
-121.9376
eV
Raw total energy
-121.9376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
12.2967
Total magnetisation
5.3597
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

LaMoN2 NpMoN2

Computed at

2024-08-08 02:21:12.097002

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: agm044003194).

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 agm044003194
data_agm044003194
_cell_length_a     5.73677
_cell_length_b     5.73677
_cell_length_c     5.54648
_cell_angle_alpha  79.86277
_cell_angle_beta   79.86277
_cell_angle_gamma  119.35752
_cell_volume       149.11374
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.66987 0.33013 0.00000 1.00000
  Np2 Np 0.33013 0.66987 0.00000 1.00000
  Mo1 Mo 0.84379 0.15621 0.50000 1.00000
  Mo2 Mo 0.15621 0.84379 0.50000 1.00000
  Mo3 Mo 0.50000 0.50000 0.50000 1.00000
  N1 N 0.54968 0.90407 0.28463 1.00000
  N2 N 0.73259 0.73259 0.73505 1.00000
  N3 N 0.45032 0.09593 0.71537 1.00000
  N4 N 0.90407 0.54968 0.28463 1.00000
  N5 N 0.26741 0.26741 0.26495 1.00000
  N6 N 0.09593 0.45032 0.71537 1.00000
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