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PaCdInN

Alexandria ALEX

Alex-ID: agm005203389 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PaCdInN
Alex-ID
agm005203389
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
171.28
ų
Cell a
4.0616
Å
Cell b
4.0616
Å
Cell c
10.3828
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCdInN
Pa
2.00 · 25.0%
Cd
2.00 · 25.0%
In
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-0.8116
eV/atom
Corrected total energy
-48.7812
eV
Raw total energy
-48.7812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.4441
Total magnetisation
0.3068
μB

Additional Information

Prototype ID

ABCD_1525_spg129

Decomposition

Cd4In3 CdIn6 PaN

Computed at

2022-07-10 15:27:06.388851

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: agm005203389).

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 agm005203389
data_agm005203389
_cell_length_a     4.06156
_cell_length_b     4.06156
_cell_length_c     10.38279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.27716
_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 0.00000 0.50000 0.89462 1.00000
  Pa2 Pa 0.50000 0.00000 0.10538 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.71636 1.00000
  In2 In 0.00000 0.50000 0.28364 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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