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Ca(CuTe2)4

Alexandria ALEX

Alex-ID: agm097987209 · Space group: P1 (#1)

Basic Information

Formula
Ca(CuTe2)4
Alex-ID
agm097987209
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
376.69
ų
Cell a
4.4337
Å
Cell b
10.6630
Å
Cell c
10.4336
Å
α angle
129.18
°
β angle
80.10
°
γ angle
96.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CuTe2)4
Ca
1.00 · 7.7%
Cu
4.00 · 30.8%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-0.1325
eV/atom
Corrected total energy
-45.4982
eV
Raw total energy
-45.4982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
5.2290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_428_spg1

Decomposition

CuTe Te CaTe

Computed at

2025-06-20 19:50:03

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: agm097987209).

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 agm097987209
data_agm097987209
_cell_length_a     4.43372
_cell_length_b     10.66305
_cell_length_c     10.43362
_cell_angle_alpha  129.17683
_cell_angle_beta   80.10273
_cell_angle_gamma  96.29365
_cell_volume       376.69140
_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
  Ca1 Ca 0.56008 0.08008 0.94524 1.00000
  Cu1 Cu 0.20505 0.71486 0.92693 1.00000
  Cu2 Cu 0.17079 0.13455 0.58019 1.00000
  Cu3 Cu 0.64573 0.45477 0.98575 1.00000
  Cu4 Cu 0.06119 0.49004 0.49857 1.00000
  Te1 Te 0.71815 0.08268 0.40899 1.00000
  Te2 Te 0.13031 0.27712 0.90579 1.00000
  Te3 Te 0.39985 0.55218 0.28966 1.00000
  Te4 Te 0.04472 0.80165 0.76121 1.00000
  Te5 Te 0.58771 0.33620 0.34112 1.00000
  Te6 Te 0.94491 0.41795 0.70829 1.00000
  Te7 Te 0.64690 0.74795 0.07191 1.00000
  Te8 Te 0.38462 0.90996 0.57636 1.00000
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