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LaPmGaN3

Alexandria ALEX

Alex-ID: agm005039636 · Space group: P2_1/m (#11)

Basic Information

Formula
LaPmGaN3
Alex-ID
agm005039636
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
204.66
ų
Cell a
3.5509
Å
Cell b
7.5820
Å
Cell c
7.6628
Å
α angle
97.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmGaN3
La
2.00 · 16.7%
Pm
2.00 · 16.7%
Ga
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-1.1190
eV/atom
Corrected total energy
-86.5574
eV
Raw total energy
-86.5574
eV

Electronic Structure

Indirect band gap
0.9865
eV
Direct band gap
1.0015
eV
DOS at Fermi level
-0.0254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_393_spg11

Decomposition

La2GaN3 PmN GaN

Computed at

2022-07-07 01:37:43.589952

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: agm005039636).

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 agm005039636
data_agm005039636
_cell_length_a     3.55089
_cell_length_b     7.58204
_cell_length_c     7.66280
_cell_angle_alpha  97.24135
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.65995
_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 0.75000 0.82637 0.82037 1.00000
  La2 La 0.25000 0.17363 0.17963 1.00000
  Pm1 Pm 0.25000 0.63544 0.16809 1.00000
  Pm2 Pm 0.75000 0.36456 0.83191 1.00000
  Ga1 Ga 0.25000 0.09586 0.60647 1.00000
  Ga2 Ga 0.75000 0.90414 0.39353 1.00000
  N1 N 0.25000 0.84016 0.49687 1.00000
  N2 N 0.75000 0.87073 0.14002 1.00000
  N3 N 0.75000 0.39506 0.13950 1.00000
  N4 N 0.75000 0.15984 0.50313 1.00000
  N5 N 0.25000 0.60494 0.86050 1.00000
  N6 N 0.25000 0.12927 0.85998 1.00000
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