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Pm3Nd2N4

Alexandria ALEX

Alex-ID: agm005690471 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm3Nd2N4
Alex-ID
agm005690471
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
174.55
ų
Cell a
3.6406
Å
Cell b
3.6406
Å
Cell c
15.2070
Å
α angle
90.07
°
β angle
89.93
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd2N4
Pm
3.00 · 33.3%
Nd
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-1.4168
eV/atom
Corrected total energy
-68.3577
eV
Raw total energy
-68.3577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
3.9914
Total magnetisation
0.5023
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Pm6N5 Nd6N5 Nd

Computed at

2023-06-27 19:14:35.355558

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: agm005690471).

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 agm005690471
data_agm005690471
_cell_length_a     3.64062
_cell_length_b     3.64062
_cell_length_c     15.20703
_cell_angle_alpha  90.06698
_cell_angle_beta   89.93301
_cell_angle_gamma  119.99841
_cell_volume       174.55479
_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 0.66555 0.33445 0.38018 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.33445 0.66555 0.61982 1.00000
  Nd1 Nd 0.66721 0.33279 0.81140 1.00000
  Nd2 Nd 0.33279 0.66721 0.18860 1.00000
  N1 N 0.33361 0.66639 0.90097 1.00000
  N2 N 0.99906 0.00094 0.30397 1.00000
  N3 N 0.00094 0.99906 0.69603 1.00000
  N4 N 0.66639 0.33361 0.09903 1.00000
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