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PmPa2GaN5

Alexandria ALEX

Alex-ID: agm005161209 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PmPa2GaN5
Alex-ID
agm005161209
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
258.56
ų
Cell a
3.3333
Å
Cell b
8.4833
Å
Cell c
9.3257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPa2GaN5
Pm
2.00 · 11.1%
Pa
4.00 · 22.2%
Ga
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2789
eV/atom
Formation energy
-1.3340
eV/atom
Corrected total energy
-157.0919
eV
Raw total energy
-157.0919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
7.1364
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

PmGa3 Pm5PaN6 Pa7N12 GaN

Computed at

2023-01-16 18:39:23.067145

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: agm005161209).

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 agm005161209
data_agm005161209
_cell_length_a     3.33330
_cell_length_b     8.48325
_cell_length_c     9.32568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.33023
_cell_volume       258.56475
_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
  Pm1 Pm 0.77890 0.55780 0.49454 1.00000
  Pm2 Pm 0.22110 0.44220 0.99454 1.00000
  Pa1 Pa 0.89699 0.79399 0.79635 1.00000
  Pa2 Pa 0.09367 0.18734 0.67972 1.00000
  Pa3 Pa 0.10301 0.20601 0.29635 1.00000
  Pa4 Pa 0.90633 0.81266 0.17972 1.00000
  Ga1 Ga 0.55297 0.10594 0.96662 1.00000
  Ga2 Ga 0.44703 0.89406 0.46662 1.00000
  N1 N 0.36647 0.73294 0.01520 1.00000
  N2 N 0.65380 0.30760 0.84230 1.00000
  N3 N 0.49380 0.98760 0.78223 1.00000
  N4 N 0.32440 0.64880 0.68778 1.00000
  N5 N 0.96870 0.93740 0.55922 1.00000
  N6 N 0.63353 0.26706 0.51520 1.00000
  N7 N 0.34620 0.69240 0.34230 1.00000
  N8 N 0.50620 0.01240 0.28223 1.00000
  N9 N 0.67560 0.35120 0.18778 1.00000
  N10 N 0.03130 0.06260 0.05922 1.00000
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