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HEAS Data Platform · Materials Science Database

La3Pm2UN6

Alexandria ALEX

Alex-ID: agm034706603 · Space group: C2/m (#12)

Basic Information

Formula
La3Pm2UN6
Alex-ID
agm034706603
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.78
ų
Cell a
8.1197
Å
Cell b
8.1197
Å
Cell c
7.3086
Å
α angle
76.13
°
β angle
103.87
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm2UN6
La
3.00 · 25.0%
Pm
2.00 · 16.7%
U
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-1.6013
eV/atom
Corrected total energy
-102.5023
eV
Raw total energy
-102.5023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
5.7465
Total magnetisation
0.4928
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La3Pm2UN6

Computed at

2025-02-05 18:10:24

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: agm034706603).

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 agm034706603
data_agm034706603
_cell_length_a     8.11965
_cell_length_b     8.11965
_cell_length_c     7.30855
_cell_angle_alpha  76.13084
_cell_angle_beta   103.86916
_cell_angle_gamma  154.13086
_cell_volume       203.77892
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.83408 0.16592 0.66969 1.00000
  La3 La 0.16592 0.83408 0.33031 1.00000
  Pm1 Pm 0.83485 0.16515 0.16054 1.00000
  Pm2 Pm 0.16515 0.83485 0.83946 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  N1 N 0.35832 0.64168 0.42258 1.00000
  N2 N 0.67003 0.32997 0.08494 1.00000
  N3 N 0.64168 0.35832 0.57742 1.00000
  N4 N 0.99883 0.00117 0.71067 1.00000
  N5 N 0.00117 0.99883 0.28933 1.00000
  N6 N 0.32997 0.67003 0.91506 1.00000
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