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CeSc(PN3)2

Alexandria ALEX

Alex-ID: agm017290373 · Space group: C2/c (#15)

Basic Information

Formula
CeSc(PN3)2
Alex-ID
agm017290373
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
237.00
ų
Cell a
6.7876
Å
Cell b
6.7876
Å
Cell c
5.3247
Å
α angle
79.49
°
β angle
100.51
°
γ angle
93.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSc(PN3)2
Ce
2.00 · 10.0%
Sc
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-1.1195
eV/atom
Corrected total energy
-163.9904
eV
Raw total energy
-163.9904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
11.0280
Total magnetisation
1.4826
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

Ce2PN4 N2 ScN P3N5

Computed at

2024-12-19 10:48:42

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: agm017290373).

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 agm017290373
data_agm017290373
_cell_length_a     6.78760
_cell_length_b     6.78760
_cell_length_c     5.32465
_cell_angle_alpha  79.48588
_cell_angle_beta   100.51412
_cell_angle_gamma  93.84502
_cell_volume       237.00136
_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 0.18550 0.18550 0.25000 1.00000
  Ce2 Ce 0.81450 0.81450 0.75000 1.00000
  Sc1 Sc 0.58953 0.58953 0.25000 1.00000
  Sc2 Sc 0.41047 0.41047 0.75000 1.00000
  P1 P 0.87330 0.30166 0.73188 1.00000
  P2 P 0.30166 0.87330 0.76812 1.00000
  P3 P 0.12670 0.69834 0.26812 1.00000
  P4 P 0.69834 0.12670 0.23188 1.00000
  N1 N 0.63084 0.89446 0.32524 1.00000
  N2 N 0.89446 0.63084 0.17476 1.00000
  N3 N 0.36916 0.10554 0.67476 1.00000
  N4 N 0.10554 0.36916 0.82524 1.00000
  N5 N 0.86759 0.17098 0.49302 1.00000
  N6 N 0.17098 0.86759 0.00698 1.00000
  N7 N 0.13241 0.82902 0.50698 1.00000
  N8 N 0.82902 0.13241 0.99302 1.00000
  N9 N 0.52054 0.28384 0.15324 1.00000
  N10 N 0.28384 0.52054 0.34676 1.00000
  N11 N 0.47946 0.71616 0.84676 1.00000
  N12 N 0.71616 0.47946 0.65324 1.00000
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