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LaPm4Mo3N8

Alexandria ALEX

Alex-ID: agm044894523 · Space group: R-3m (#166)

Basic Information

Formula
LaPm4Mo3N8
Alex-ID
agm044894523
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.72
ų
Cell a
6.7401
Å
Cell b
6.7401
Å
Cell c
6.7401
Å
α angle
60.66
°
β angle
60.66
°
γ angle
60.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm4Mo3N8
La
1.00 · 6.3%
Pm
4.00 · 25.0%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2848
eV/atom
Formation energy
-1.0111
eV/atom
Corrected total energy
-136.2209
eV
Raw total energy
-136.2208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7682
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PmMoN2 LaMoN2 PmN

Computed at

2024-10-15 06:54:07.340673

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: agm044894523).

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 agm044894523
data_agm044894523
_cell_length_a     6.74006
_cell_length_b     6.74006
_cell_length_c     6.74006
_cell_angle_alpha  60.65669
_cell_angle_beta   60.65669
_cell_angle_gamma  60.65669
_cell_volume       219.71870
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.25143 0.71596 0.25143 1.00000
  N2 N 0.71596 0.25143 0.25143 1.00000
  N3 N 0.26188 0.26188 0.26188 1.00000
  N4 N 0.25143 0.25143 0.71596 1.00000
  N5 N 0.74857 0.74857 0.28404 1.00000
  N6 N 0.73812 0.73812 0.73812 1.00000
  N7 N 0.28404 0.74857 0.74857 1.00000
  N8 N 0.74857 0.28404 0.74857 1.00000
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