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CuTe4Cl

Alexandria ALEX

Alex-ID: agm003756608 · Space group: C2/m (#12)

Basic Information

Formula
CuTe4Cl
Alex-ID
agm003756608
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.08
ų
Cell a
7.2394
Å
Cell b
7.7712
Å
Cell c
7.6969
Å
α angle
120.32
°
β angle
80.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTe4Cl
Cu
2.00 · 16.7%
Te
8.00 · 66.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2220
eV/atom
Formation energy
-0.0461
eV/atom
Corrected total energy
-36.5137
eV
Raw total energy
-36.5137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0530
eV
DOS at Fermi level
8.4589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1343_spg12

Decomposition

CuTe2Cl Te

Computed at

2022-04-18 10:43:23.981406

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: agm003756608).

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 agm003756608
data_agm003756608
_cell_length_a     7.23938
_cell_length_b     7.77118
_cell_length_c     7.69689
_cell_angle_alpha  120.31984
_cell_angle_beta   80.63044
_cell_angle_gamma  90.00000
_cell_volume       367.08014
_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 0.18551 0.49943 0.99885 1.00000
  Cu2 Cu 0.81449 0.50057 0.00115 1.00000
  Te1 Te 0.26990 0.68753 0.37506 1.00000
  Te2 Te 0.42333 0.17410 0.81018 1.00000
  Te3 Te 0.00000 0.21235 1.00000 1.00000
  Te4 Te 0.57667 0.36392 0.18982 1.00000
  Te5 Te 0.73010 0.31247 0.62494 1.00000
  Te6 Te 0.57667 0.82590 0.18982 1.00000
  Te7 Te 1.00000 0.78765 0.00000 1.00000
  Te8 Te 0.42333 0.63608 0.81018 1.00000
  Cl1 Cl 0.75552 0.75255 0.50509 1.00000
  Cl2 Cl 0.24448 0.24745 0.49491 1.00000
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