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Pm4PaN5

Alexandria ALEX

Alex-ID: agm003661111 · Space group: I4/m (#87)

Basic Information

Formula
Pm4PaN5
Alex-ID
agm003661111
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
162.94
ų
Cell a
5.0681
Å
Cell b
6.2106
Å
Cell c
6.2106
Å
α angle
80.42
°
β angle
65.92
°
γ angle
65.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4PaN5
Pm
4.00 · 40.0%
Pa
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.7359
eV/atom
Corrected total energy
-85.6229
eV
Raw total energy
-85.6229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Pm5PaN6 Pm2PaN3

Computed at

2022-04-07 15:18:56.156515

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: agm003661111).

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 agm003661111
data_agm003661111
_cell_length_a     5.06811
_cell_length_b     6.21060
_cell_length_c     6.21060
_cell_angle_alpha  80.41672
_cell_angle_beta   65.91943
_cell_angle_gamma  65.91943
_cell_volume       162.94054
_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 0.40065 0.40171 0.79907 1.00000
  Pm2 Pm 0.80236 0.79907 0.59829 1.00000
  Pm3 Pm 0.19972 0.20093 0.40171 1.00000
  Pm4 Pm 0.60143 0.59829 0.20093 1.00000
  Pa1 Pa 0.00109 0.00000 0.00000 1.00000
  N1 N 0.90942 0.36862 0.81466 1.00000
  N2 N 0.27804 0.81466 0.63138 1.00000
  N3 N 0.72408 0.18534 0.36862 1.00000
  N4 N 0.09270 0.63138 0.18534 1.00000
  N5 N 0.50082 1.00000 1.00000 1.00000
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