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PrSmGaN3

Alexandria ALEX

Alex-ID: agm005042002 · Space group: P2_1/m (#11)

Basic Information

Formula
PrSmGaN3
Alex-ID
agm005042002
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
200.49
ų
Cell a
3.5253
Å
Cell b
7.4749
Å
Cell c
7.6624
Å
α angle
96.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmGaN3
Pr
2.00 · 16.7%
Sm
2.00 · 16.7%
Ga
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1915
eV/atom
Formation energy
-1.0766
eV/atom
Corrected total energy
-85.7073
eV
Raw total energy
-85.7073
eV

Electronic Structure

Indirect band gap
0.7562
eV
Direct band gap
0.7724
eV
DOS at Fermi level
-0.0368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_393_spg11

Decomposition

PrN SmN GaN

Computed at

2022-07-08 15:21:38.224494

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: agm005042002).

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 agm005042002
data_agm005042002
_cell_length_a     3.52529
_cell_length_b     7.47492
_cell_length_c     7.66238
_cell_angle_alpha  96.81891
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.48514
_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
  Pr1 Pr 0.25000 0.17013 0.17819 1.00000
  Pr2 Pr 0.75000 0.82987 0.82181 1.00000
  Sm1 Sm 0.25000 0.63512 0.16540 1.00000
  Sm2 Sm 0.75000 0.36488 0.83460 1.00000
  Ga1 Ga 0.25000 0.09851 0.60449 1.00000
  Ga2 Ga 0.75000 0.90149 0.39551 1.00000
  N1 N 0.75000 0.87413 0.14208 1.00000
  N2 N 0.25000 0.12587 0.85792 1.00000
  N3 N 0.25000 0.83738 0.49925 1.00000
  N4 N 0.75000 0.16262 0.50075 1.00000
  N5 N 0.75000 0.39573 0.13985 1.00000
  N6 N 0.25000 0.60427 0.86015 1.00000
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