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PmNd4N5

Alexandria ALEX

Alex-ID: agm059349371 · Space group: I4/mmm (#139)

Basic Information

Formula
PmNd4N5
Alex-ID
agm059349371
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.20
ų
Cell a
13.1457
Å
Cell b
13.1457
Å
Cell c
13.1457
Å
α angle
164.07
°
β angle
164.07
°
γ angle
22.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd4N5
Pm
1.00 · 10.0%
Nd
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.5584
eV/atom
Corrected total energy
-79.1860
eV
Raw total energy
-79.1860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

PmNd4N5

Computed at

2024-10-29 19:30:10.238465

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: agm059349371).

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 agm059349371
data_agm059349371
_cell_length_a     13.14572
_cell_length_b     13.14572
_cell_length_c     13.14572
_cell_angle_alpha  164.06504
_cell_angle_beta   164.06504
_cell_angle_gamma  22.60928
_cell_volume       171.19857
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.40056 0.40056 0.00000 1.00000
  Nd2 Nd 0.80014 0.80014 0.00000 1.00000
  Nd3 Nd 0.19986 0.19986 0.00000 1.00000
  Nd4 Nd 0.59944 0.59944 0.00000 1.00000
  N1 N 0.09921 0.09921 0.00000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.90079 0.90079 0.00000 1.00000
  N4 N 0.30001 0.30001 0.00000 1.00000
  N5 N 0.69999 0.69999 0.00000 1.00000
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