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La2Pm3N4

Alexandria ALEX

Alex-ID: agm005690403 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm3N4
Alex-ID
agm005690403
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.65
ų
Cell a
3.6383
Å
Cell b
6.3392
Å
Cell c
8.3217
Å
α angle
75.33
°
β angle
77.37
°
γ angle
73.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm3N4
La
2.00 · 22.2%
Pm
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.4180
eV/atom
Corrected total energy
-68.6786
eV
Raw total energy
-68.6786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.1297
Total magnetisation
0.8613
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Pm6N5 La4N3

Computed at

2023-06-27 19:14:02.281662

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: agm005690403).

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 agm005690403
data_agm005690403
_cell_length_a     3.63832
_cell_length_b     6.33918
_cell_length_c     8.32171
_cell_angle_alpha  75.33217
_cell_angle_beta   77.37294
_cell_angle_gamma  73.32331
_cell_volume       175.64739
_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 0.60412 0.17511 0.61665 1.00000
  La2 La 0.39588 0.82489 0.38335 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.20926 0.39972 0.18176 1.00000
  Pm3 Pm 0.79074 0.60028 0.81824 1.00000
  N1 N 0.80481 0.09221 0.29817 1.00000
  N2 N 0.19519 0.90779 0.70183 1.00000
  N3 N 0.39358 0.30571 0.90713 1.00000
  N4 N 0.60642 0.69429 0.09287 1.00000
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