Navigation

HEAS Data Platform · Materials Science Database

Ce3(PtN)2

Alexandria ALEX

Alex-ID: agm003304582 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(PtN)2
Alex-ID
agm003304582
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.65
ų
Cell a
3.8870
Å
Cell b
6.8608
Å
Cell c
6.4810
Å
α angle
119.87
°
β angle
90.00
°
γ angle
106.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(PtN)2
Ce
3.00 · 42.9%
Pt
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-1.3155
eV/atom
Corrected total energy
-55.0910
eV
Raw total energy
-55.0910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
8.7128
Total magnetisation
0.7251
μB

Additional Information

Prototype ID

A2B2C3_28_spg12

Decomposition

CePt2 CeN

Computed at

2022-02-03 19:35:02.961148

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: agm003304582).

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 agm003304582
data_agm003304582
_cell_length_a     3.88703
_cell_length_b     6.86082
_cell_length_c     6.48105
_cell_angle_alpha  119.87070
_cell_angle_beta   89.99957
_cell_angle_gamma  106.45579
_cell_volume       141.65438
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.79112 0.58225 0.32128 1.00000
  Ce3 Ce 0.20888 0.41775 0.67872 1.00000
  Pt1 Pt 0.55181 0.10363 0.74434 1.00000
  Pt2 Pt 0.44819 0.89637 0.25566 1.00000
  N1 N 0.80409 0.60816 0.68655 1.00000
  N2 N 0.19591 0.39184 0.31345 1.00000
Get direct link