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Ce5Te4Ir

Alexandria ALEX

Alex-ID: agm006100334 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce5Te4Ir
Alex-ID
agm006100334
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
304.64
ų
Cell a
4.4234
Å
Cell b
4.4234
Å
Cell c
15.8806
Å
α angle
98.01
°
β angle
98.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Te4Ir
Ce
5.00 · 50.0%
Te
4.00 · 40.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-1.1882
eV/atom
Corrected total energy
-62.9795
eV
Raw total energy
-62.9795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.0856
Total magnetisation
5.4455
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

CeTe CeIr

Computed at

2023-10-18 07:18:06

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: agm006100334).

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 agm006100334
data_agm006100334
_cell_length_a     4.42335
_cell_length_b     4.42335
_cell_length_c     15.88063
_cell_angle_alpha  98.00554
_cell_angle_beta   98.00554
_cell_angle_gamma  90.00000
_cell_volume       304.63506
_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 0.08536 0.08536 0.17071 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.91464 0.91464 0.82929 1.00000
  Ce4 Ce 0.29486 0.29486 0.58972 1.00000
  Ce5 Ce 0.70514 0.70514 0.41028 1.00000
  Te1 Te 0.39777 0.39777 0.79554 1.00000
  Te2 Te 0.80740 0.80740 0.61480 1.00000
  Te3 Te 0.19260 0.19260 0.38520 1.00000
  Te4 Te 0.60223 0.60223 0.20446 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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