Navigation

HEAS Data Platform · Materials Science Database

CuTe2Pt

Alexandria ALEX

Alex-ID: agm002823909 · Space group: I-42d (#122)

Basic Information

Formula
CuTe2Pt
Alex-ID
agm002823909
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
212.65
ų
Cell a
5.9724
Å
Cell b
5.9724
Å
Cell c
7.3059
Å
α angle
65.87
°
β angle
65.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTe2Pt
Te
4.00 · 50.0%
Cu
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2477
eV/atom
Formation energy
-0.0447
eV/atom
Corrected total energy
-33.4205
eV
Raw total energy
-33.4205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Te2Pt Cu

Computed at

2015-03-27 07:36:49

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: agm002823909).

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 agm002823909
data_agm002823909
_cell_length_a     5.97236
_cell_length_b     5.97236
_cell_length_c     7.30590
_cell_angle_alpha  65.87458
_cell_angle_beta   65.87458
_cell_angle_gamma  90.00000
_cell_volume       212.64791
_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 0.61944 0.12500 0.25000 1.00000
  Te2 Te 0.13056 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.38056 0.75000 1.00000
  Te4 Te 0.87500 0.86944 0.75000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
Get direct link