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Pa2InCuN5

Alexandria ALEX

Alex-ID: agm005158261 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pa2InCuN5
Alex-ID
agm005158261
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
231.79
ų
Cell a
3.3902
Å
Cell b
6.9756
Å
Cell c
10.1043
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2InCuN5
Pa
4.00 · 22.2%
In
2.00 · 11.1%
Cu
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3834
eV/atom
Formation energy
-0.7923
eV/atom
Corrected total energy
-145.6395
eV
Raw total energy
-145.6394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8129
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

InN Pa7N12 N2 Cu

Computed at

2023-01-16 18:13:32.088922

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: agm005158261).

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 agm005158261
data_agm005158261
_cell_length_a     3.39023
_cell_length_b     6.97561
_cell_length_c     10.10432
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.06402
_cell_volume       231.79339
_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 0.87105 0.74211 0.78224 1.00000
  Pa2 Pa 0.12159 0.24318 0.68272 1.00000
  Pa3 Pa 0.12895 0.25789 0.28224 1.00000
  Pa4 Pa 0.87841 0.75682 0.18272 1.00000
  In1 In 0.80659 0.61317 0.48708 1.00000
  In2 In 0.19341 0.38683 0.98708 1.00000
  Cu1 Cu 0.50304 0.00607 0.98093 1.00000
  Cu2 Cu 0.49696 0.99393 0.48093 1.00000
  N1 N 0.35488 0.70976 0.02723 1.00000
  N2 N 0.69256 0.38512 0.83118 1.00000
  N3 N 0.48794 0.97587 0.78823 1.00000
  N4 N 0.29633 0.59266 0.66877 1.00000
  N5 N 0.96062 0.92124 0.57559 1.00000
  N6 N 0.64512 0.29024 0.52723 1.00000
  N7 N 0.30744 0.61488 0.33118 1.00000
  N8 N 0.51206 0.02413 0.28823 1.00000
  N9 N 0.70367 0.40734 0.16877 1.00000
  N10 N 0.03938 0.07876 0.07559 1.00000
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