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Ce2Sm3PaN6

Alexandria ALEX

Alex-ID: agm033107439 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Sm3PaN6
Alex-ID
agm033107439
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.10
ų
Cell a
7.9480
Å
Cell b
7.9480
Å
Cell c
7.1345
Å
α angle
77.19
°
β angle
102.81
°
γ angle
154.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm3PaN6
Ce
2.00 · 16.7%
Sm
3.00 · 25.0%
Pa
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-1.7392
eV/atom
Corrected total energy
-104.1217
eV
Raw total energy
-104.1217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0556
eV
DOS at Fermi level
8.0868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce5PaN6 Sm5PaN6

Computed at

2025-02-25 06:48:44

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: agm033107439).

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 agm033107439
data_agm033107439
_cell_length_a     7.94802
_cell_length_b     7.94802
_cell_length_c     7.13448
_cell_angle_alpha  77.18825
_cell_angle_beta   102.81175
_cell_angle_gamma  154.04138
_cell_volume       192.10186
_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 0.16704 0.83296 0.33710 1.00000
  Ce2 Ce 0.83296 0.16704 0.66290 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16764 0.83236 0.83168 1.00000
  Sm3 Sm 0.83236 0.16764 0.16832 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  N1 N 0.65670 0.34330 0.08279 1.00000
  N2 N 0.33059 0.66941 0.42033 1.00000
  N3 N 0.34330 0.65670 0.91721 1.00000
  N4 N 0.99991 0.00009 0.77227 1.00000
  N5 N 0.00009 0.99991 0.22773 1.00000
  N6 N 0.66941 0.33059 0.57967 1.00000
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