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Cu3Te4As

Alexandria ALEX

Alex-ID: agm003556907 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Cu3Te4As
Alex-ID
agm003556907
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
435.63
ų
Cell a
7.0180
Å
Cell b
7.2952
Å
Cell c
8.5087
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Te4As
Cu
6.00 · 37.5%
Te
8.00 · 50.0%
As
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.0085
eV/atom
Corrected total energy
-59.5274
eV
Raw total energy
-59.5274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
7.7817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_22_spg31

Decomposition

Te3As2 CuTe As

Computed at

2022-03-22 10:33:51.887188

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: agm003556907).

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 agm003556907
data_agm003556907
_cell_length_a     7.01798
_cell_length_b     7.29523
_cell_length_c     8.50869
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.62605
_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 0.50077 0.83502 0.00000 1.00000
  Cu2 Cu 0.00026 0.67026 0.24914 1.00000
  Cu3 Cu 0.50026 0.32975 0.25086 1.00000
  Cu4 Cu 0.00077 0.16498 0.50000 1.00000
  Cu5 Cu 0.50026 0.32975 0.74914 1.00000
  Cu6 Cu 0.00026 0.67026 0.75086 1.00000
  Te1 Te 0.13411 0.82074 0.00000 1.00000
  Te2 Te 0.61000 0.16982 0.00000 1.00000
  Te3 Te 0.13443 0.34241 0.26237 1.00000
  Te4 Te 0.63443 0.65759 0.23762 1.00000
  Te5 Te 0.11000 0.83018 0.50000 1.00000
  Te6 Te 0.63411 0.17925 0.50000 1.00000
  Te7 Te 0.63443 0.65759 0.76238 1.00000
  Te8 Te 0.13443 0.34241 0.73763 1.00000
  As1 As 0.00100 0.16841 0.00000 1.00000
  As2 As 0.50100 0.83159 0.50000 1.00000
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