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Pm5SmN6

Alexandria ALEX

Alex-ID: agm006129709 · Space group: C2/m (#12)

Basic Information

Formula
Pm5SmN6
Alex-ID
agm006129709
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.56
ų
Cell a
6.2521
Å
Cell b
6.2512
Å
Cell c
6.2525
Å
α angle
60.01
°
β angle
80.42
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5SmN6
N
6.00 · 50.0%
Sm
1.00 · 8.3%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6311
eV/atom
Corrected total energy
-95.7652
eV
Raw total energy
-95.7652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
0.6149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Pm5SmN6

Computed at

2023-09-02 18:50:34.182245

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: agm006129709).

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 agm006129709
data_agm006129709
_cell_length_a     6.25214
_cell_length_b     6.25124
_cell_length_c     6.25246
_cell_angle_alpha  60.00642
_cell_angle_beta   80.41603
_cell_angle_gamma  70.54596
_cell_volume       199.56042
_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
  N1 N 0.75047 0.08317 0.33231 1.00000
  N2 N 0.24953 0.58452 0.33231 1.00000
  N3 N 0.24950 0.24914 0.00000 1.00000
  N4 N 0.75050 0.75086 1.00000 1.00000
  N5 N 0.75047 0.41548 0.66769 1.00000
  N6 N 0.24953 0.91683 0.66769 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.16647 0.66705 1.00000
  Pm2 Pm 0.00000 0.33331 0.33339 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 1.00000 0.66669 0.66661 1.00000
  Pm5 Pm 0.50000 0.83353 0.33295 1.00000
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