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PmNd3Sm4N8

Alexandria ALEX

Alex-ID: agm050103438 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PmNd3Sm4N8
Alex-ID
agm050103438
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
267.52
ų
Cell a
7.2332
Å
Cell b
7.2332
Å
Cell c
7.2332
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd3Sm4N8
Pm
1.00 · 6.3%
Nd
3.00 · 18.8%
Sm
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.6115
eV/atom
Corrected total energy
-127.3657
eV
Raw total energy
-127.3657
eV

Electronic Structure

Indirect band gap
0.1120
eV
Direct band gap
0.1120
eV
DOS at Fermi level
2.7738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PmSm5N6 Nd4SmN5 PmNd4N5

Computed at

2025-03-12 02:37:02

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: agm050103438).

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 agm050103438
data_agm050103438
_cell_length_a     7.23316
_cell_length_b     7.23316
_cell_length_c     7.23316
_cell_angle_alpha  59.98791
_cell_angle_beta   59.98791
_cell_angle_gamma  59.98791
_cell_volume       267.51600
_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 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.50000 0.00000 1.00000
  N1 N 0.74949 0.24793 0.74949 1.00000
  N2 N 0.24793 0.74949 0.74949 1.00000
  N3 N 0.75136 0.75136 0.75136 1.00000
  N4 N 0.74949 0.74949 0.24793 1.00000
  N5 N 0.25051 0.25051 0.75207 1.00000
  N6 N 0.24864 0.24864 0.24864 1.00000
  N7 N 0.75207 0.25051 0.25051 1.00000
  N8 N 0.25051 0.75207 0.25051 1.00000
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