Navigation

HEAS Data Platform · Materials Science Database

Ce4TiMo3N8

Alexandria ALEX

Alex-ID: agm045504299 · Space group: R-3m (#166)

Basic Information

Formula
Ce4TiMo3N8
Alex-ID
agm045504299
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.07
ų
Cell a
6.5250
Å
Cell b
6.5250
Å
Cell c
6.5250
Å
α angle
60.82
°
β angle
60.82
°
γ angle
60.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4TiMo3N8
Ce
4.00 · 25.0%
Ti
1.00 · 6.3%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1566
eV/atom
Formation energy
-1.2700
eV/atom
Corrected total energy
-148.0639
eV
Raw total energy
-148.0639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
8.1669
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeMoN2 CeN TiN

Computed at

2024-10-22 02:34:41.734842

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: agm045504299).

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 agm045504299
data_agm045504299
_cell_length_a     6.52499
_cell_length_b     6.52499
_cell_length_c     6.52499
_cell_angle_alpha  60.82108
_cell_angle_beta   60.82108
_cell_angle_gamma  60.82108
_cell_volume       200.07482
_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 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Mo3 Mo 0.00000 0.50000 0.50000 1.00000
  N1 N 0.23452 0.23452 0.74655 1.00000
  N2 N 0.23452 0.74655 0.23452 1.00000
  N3 N 0.26149 0.26149 0.26149 1.00000
  N4 N 0.74655 0.23452 0.23452 1.00000
  N5 N 0.25345 0.76548 0.76548 1.00000
  N6 N 0.73851 0.73851 0.73851 1.00000
  N7 N 0.76548 0.25345 0.76548 1.00000
  N8 N 0.76548 0.76548 0.25345 1.00000
Get direct link