Navigation

HEAS Data Platform · Materials Science Database

Ce4Te3Au

Alexandria ALEX

Alex-ID: agm006019248 · Space group: Cmmm (#65)

Basic Information

Formula
Ce4Te3Au
Alex-ID
agm006019248
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
248.98
ų
Cell a
4.3728
Å
Cell b
7.7589
Å
Cell c
7.7589
Å
α angle
108.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Te3Au
Te
3.00 · 37.5%
Au
1.00 · 12.5%
Ce
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-1.1325
eV/atom
Corrected total energy
-45.4979
eV
Raw total energy
-45.4979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
29.5419
Total magnetisation
4.4763
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

CeTe CeAu

Computed at

2023-10-07 02:49:57.555500

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: agm006019248).

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 agm006019248
data_agm006019248
_cell_length_a     4.37283
_cell_length_b     7.75892
_cell_length_c     7.75892
_cell_angle_alpha  108.95218
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.97754
_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
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.23580 0.23580 1.00000
  Ce2 Ce 0.50000 0.75300 0.24700 1.00000
  Ce3 Ce 0.00000 0.76419 0.76419 1.00000
  Ce4 Ce 0.50000 0.24700 0.75300 1.00000
Get direct link