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Ce2Pm3Sm3N8

Alexandria ALEX

Alex-ID: agm078599142 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce2Pm3Sm3N8
Alex-ID
agm078599142
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
261.72
ų
Cell a
7.1808
Å
Cell b
7.1808
Å
Cell c
7.1808
Å
α angle
59.98
°
β angle
59.98
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm3Sm3N8
Ce
2.00 · 12.5%
Pm
3.00 · 18.8%
Sm
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-1.6582
eV/atom
Corrected total energy
-130.4415
eV
Raw total energy
-130.4415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2276
Total magnetisation
0.6871
μB

Additional Information

Prototype ID

A2B3C3D8_19_spg166

Decomposition

CePm5N6 CePm2N3 CeSm5N6

Computed at

2025-01-09 19:13:23

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: agm078599142).

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 agm078599142
data_agm078599142
_cell_length_a     7.18081
_cell_length_b     7.18081
_cell_length_c     7.18081
_cell_angle_alpha  59.98364
_cell_angle_beta   59.98364
_cell_angle_gamma  59.98364
_cell_volume       261.72455
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  N1 N 0.74997 0.25129 0.74997 1.00000
  N2 N 0.25003 0.74871 0.25003 1.00000
  N3 N 0.25129 0.74997 0.74997 1.00000
  N4 N 0.74871 0.25003 0.25003 1.00000
  N5 N 0.74997 0.74997 0.25129 1.00000
  N6 N 0.25003 0.25003 0.74871 1.00000
  N7 N 0.25059 0.25059 0.25059 1.00000
  N8 N 0.74941 0.74941 0.74941 1.00000
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