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CuTe4Pt

Alexandria ALEX

Alex-ID: agm015921458 · Space group: P2/m (#10)

Basic Information

Formula
CuTe4Pt
Alex-ID
agm015921458
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
150.99
ų
Cell a
5.2731
Å
Cell b
4.0372
Å
Cell c
7.0929
Å
α angle
90.00
°
β angle
89.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTe4Pt
Cu
1.00 · 16.7%
Te
4.00 · 66.7%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.1814
eV/atom
Corrected total energy
-23.9033
eV
Raw total energy
-23.9033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_822_spg99

Decomposition

CuTe Te2Pt Te

Computed at

2025-04-13 21:54:42

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: agm015921458).

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 agm015921458
data_agm015921458
_cell_length_a     5.27308
_cell_length_b     4.03723
_cell_length_c     7.09287
_cell_angle_alpha  90.00000
_cell_angle_beta   89.54223
_cell_angle_gamma  90.00000
_cell_volume       150.99269
_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
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.24636 0.00000 0.66335 1.00000
  Te2 Te 0.71849 0.50000 0.85150 1.00000
  Te3 Te 0.28151 0.50000 0.14850 1.00000
  Te4 Te 0.75364 0.00000 0.33665 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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