Navigation

HEAS Data Platform · Materials Science Database

Ce5TmN6

Alexandria ALEX

Alex-ID: agm034896956 · Space group: C2/m (#12)

Basic Information

Formula
Ce5TmN6
Alex-ID
agm034896956
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.42
ų
Cell a
7.9125
Å
Cell b
7.9125
Å
Cell c
7.0939
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5TmN6
Ce
5.00 · 41.7%
Tm
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-1.7243
eV/atom
Corrected total energy
-102.5478
eV
Raw total energy
-102.5478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
12.5427
Total magnetisation
0.8040
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TmN CeN

Computed at

2025-03-01 09:12:02

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: agm034896956).

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 agm034896956
data_agm034896956
_cell_length_a     7.91252
_cell_length_b     7.91252
_cell_length_c     7.09392
_cell_angle_alpha  77.07989
_cell_angle_beta   102.92011
_cell_angle_gamma  154.16000
_cell_volume       188.41862
_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 0.16569 0.83431 0.83450 1.00000
  Ce3 Ce 0.83431 0.16569 0.16550 1.00000
  Ce4 Ce 0.16544 0.83456 0.33126 1.00000
  Ce5 Ce 0.83456 0.16544 0.66874 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  N1 N 0.66211 0.33789 0.08092 1.00000
  N2 N 0.33397 0.66603 0.41644 1.00000
  N3 N 0.33789 0.66211 0.91908 1.00000
  N4 N 0.00058 0.99942 0.75776 1.00000
  N5 N 0.99942 0.00058 0.24224 1.00000
  N6 N 0.66603 0.33397 0.58356 1.00000
Get direct link