Navigation

HEAS Data Platform · Materials Science Database

Ce5Te5Ir

Alexandria ALEX

Alex-ID: agm003673542 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Te5Ir
Alex-ID
agm003673542
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.46
ų
Cell a
6.3004
Å
Cell b
7.7217
Å
Cell c
8.7566
Å
α angle
107.41
°
β angle
90.00
°
γ angle
114.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Te5Ir
Ce
5.00 · 45.5%
Te
5.00 · 45.5%
Ir
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-1.2091
eV/atom
Corrected total energy
-67.5392
eV
Raw total energy
-67.5392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
32.1530
Total magnetisation
5.8813
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

Ce3Te4 CeTe CeIr2

Computed at

2022-04-09 19:08:25.741197

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: agm003673542).

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 agm003673542
data_agm003673542
_cell_length_a     6.30042
_cell_length_b     7.72170
_cell_length_c     8.75663
_cell_angle_alpha  107.41358
_cell_angle_beta   90.00000
_cell_angle_gamma  114.07726
_cell_volume       367.45677
_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 0.85144 0.70288 0.14925 1.00000
  Ce2 Ce 0.85071 0.70143 0.69680 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.14929 0.29857 0.30320 1.00000
  Ce5 Ce 0.14856 0.29712 0.85075 1.00000
  Te1 Te 0.68356 0.36712 0.33467 1.00000
  Te2 Te 0.66258 0.32516 0.82153 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33742 0.67484 0.17847 1.00000
  Te5 Te 0.31644 0.63288 0.66533 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Get direct link