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Pa2GaPdN5

Alexandria ALEX

Alex-ID: agm005161128 · Space group: P2_1 (#4)

Basic Information

Formula
Pa2GaPdN5
Alex-ID
agm005161128
Elements
4
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
236.99
ų
Cell a
3.5110
Å
Cell b
7.1932
Å
Cell c
9.8924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2GaPdN5
Pa
4.00 · 22.2%
Ga
2.00 · 11.1%
Pd
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3425
eV/atom
Formation energy
-0.9950
eV/atom
Corrected total energy
-151.8731
eV
Raw total energy
-151.8730
eV

Electronic Structure

Indirect band gap
0.6760
eV
Direct band gap
0.9081
eV
DOS at Fermi level
-0.1365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_334_spg4

Decomposition

GaPd2 Pa7N12 GaN N2

Computed at

2023-01-16 19:34:35.449541

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: agm005161128).

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 agm005161128
data_agm005161128
_cell_length_a     3.51096
_cell_length_b     7.19319
_cell_length_c     9.89238
_cell_angle_alpha  89.99989
_cell_angle_beta   90.00053
_cell_angle_gamma  108.45322
_cell_volume       236.98585
_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
  Pa1 Pa 0.76361 0.74661 0.77825 1.00000
  Pa2 Pa 0.97335 0.28498 0.70055 1.00000
  Pa3 Pa 0.23641 0.25338 0.27824 1.00000
  Pa4 Pa 0.02667 0.71502 0.20055 1.00000
  Ga1 Ga 0.55690 0.02980 0.98642 1.00000
  Ga2 Ga 0.44310 0.97020 0.48642 1.00000
  Pd1 Pd 0.76342 0.57746 0.50129 1.00000
  Pd2 Pd 0.23655 0.42254 0.00128 1.00000
  N1 N 0.48992 0.73920 0.03317 1.00000
  N2 N 0.53660 0.41088 0.81952 1.00000
  N3 N 0.48198 0.98681 0.78907 1.00000
  N4 N 0.16134 0.60494 0.66791 1.00000
  N5 N 0.88305 0.87830 0.54781 1.00000
  N6 N 0.51007 0.26080 0.53317 1.00000
  N7 N 0.46343 0.58912 0.31951 1.00000
  N8 N 0.51801 0.01319 0.28907 1.00000
  N9 N 0.83865 0.39506 0.16791 1.00000
  N10 N 0.11696 0.12170 0.04781 1.00000
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