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PrDyGaN3

Alexandria ALEX

Alex-ID: agm005042007 · Space group: P2_1/m (#11)

Basic Information

Formula
PrDyGaN3
Alex-ID
agm005042007
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
193.47
ų
Cell a
3.4713
Å
Cell b
7.3583
Å
Cell c
7.6431
Å
α angle
97.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDyGaN3
Pr
2.00 · 16.7%
Dy
2.00 · 16.7%
Ga
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2048
eV/atom
Formation energy
-1.1385
eV/atom
Corrected total energy
-86.2104
eV
Raw total energy
-86.2104
eV

Electronic Structure

Indirect band gap
0.9497
eV
Direct band gap
0.9554
eV
DOS at Fermi level
-0.0102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

PrN DyN GaN

Computed at

2022-07-08 14:59:21.890148

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: agm005042007).

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 agm005042007
data_agm005042007
_cell_length_a     3.47131
_cell_length_b     7.35826
_cell_length_c     7.64313
_cell_angle_alpha  97.69704
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.46805
_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 0.17605 0.18590 1.00000
  Pr2 Pr 0.75000 0.82395 0.81410 1.00000
  Dy1 Dy 0.25000 0.63882 0.15540 1.00000
  Dy2 Dy 0.75000 0.36118 0.84460 1.00000
  Ga1 Ga 0.25000 0.10459 0.60429 1.00000
  Ga2 Ga 0.75000 0.89541 0.39571 1.00000
  N1 N 0.75000 0.86923 0.14155 1.00000
  N2 N 0.25000 0.13077 0.85845 1.00000
  N3 N 0.25000 0.83317 0.50430 1.00000
  N4 N 0.75000 0.16683 0.49570 1.00000
  N5 N 0.75000 0.40401 0.14195 1.00000
  N6 N 0.25000 0.59599 0.85805 1.00000
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