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Pm4NdN4

Alexandria ALEX

Alex-ID: agm003597526 · Space group: I-42m (#121)

Basic Information

Formula
Pm4NdN4
Alex-ID
agm003597526
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
195.42
ų
Cell a
5.9421
Å
Cell b
5.9421
Å
Cell c
6.9489
Å
α angle
115.31
°
β angle
115.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4NdN4
Pm
4.00 · 44.4%
Nd
1.00 · 11.1%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.6000
eV/atom
Formation energy
-0.8437
eV/atom
Corrected total energy
-63.1782
eV
Raw total energy
-63.1782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7300
Total magnetisation
2.3346
μB

Additional Information

Prototype ID

AB4C4_0_spg121

Decomposition

Pm6N5 Nd6N5 Nd

Computed at

2022-04-05 04:01:51.577742

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: agm003597526).

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 agm003597526
data_agm003597526
_cell_length_a     5.94214
_cell_length_b     5.94214
_cell_length_c     6.94891
_cell_angle_alpha  115.31277
_cell_angle_beta   115.31277
_cell_angle_gamma  90.00000
_cell_volume       195.42456
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.28718 0.28718 0.57436 1.00000
  Pm4 Pm 0.71282 0.71282 0.42564 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  N1 N 0.63980 0.63980 0.76300 1.00000
  N2 N 0.36020 0.87681 0.23700 1.00000
  N3 N 0.12319 0.12319 0.76300 1.00000
  N4 N 0.87681 0.36020 0.23700 1.00000
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