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Ac6CuTe5

Alexandria ALEX

Alex-ID: agm006123786 · Space group: C2/m (#12)

Basic Information

Formula
Ac6CuTe5
Alex-ID
agm006123786
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
444.64
ų
Cell a
8.1738
Å
Cell b
8.1738
Å
Cell c
8.1383
Å
α angle
99.74
°
β angle
99.74
°
γ angle
119.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6CuTe5
Ac
6.00 · 50.0%
Te
5.00 · 41.7%
Cu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.2551
eV/atom
Corrected total energy
-59.5807
eV
Raw total energy
-59.5806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

AcCu2 Ac AcTe

Computed at

2023-08-26 02:27:37.739766

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: agm006123786).

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 agm006123786
data_agm006123786
_cell_length_a     8.17384
_cell_length_b     8.17384
_cell_length_c     8.13830
_cell_angle_alpha  99.73606
_cell_angle_beta   99.73606
_cell_angle_gamma  119.71590
_cell_volume       444.64446
_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
  Ac1 Ac 0.38929 0.07699 0.23428 1.00000
  Ac2 Ac 0.92301 0.61071 0.76572 1.00000
  Ac3 Ac 0.23099 0.23099 0.75575 1.00000
  Ac4 Ac 0.76901 0.76901 0.24425 1.00000
  Ac5 Ac 0.07699 0.38929 0.23428 1.00000
  Ac6 Ac 0.61071 0.92301 0.76572 1.00000
  Te1 Te 0.82112 0.17888 0.50000 1.00000
  Te2 Te 0.66416 0.33584 1.00000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Te4 Te 0.33584 0.66416 0.00000 1.00000
  Te5 Te 0.17888 0.82112 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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