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Mg(Cu4Te3)2

Alexandria ALEX

Alex-ID: agm072991981 · Space group: R-3 (#148)

Basic Information

Formula
Mg(Cu4Te3)2
Alex-ID
agm072991981
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
341.22
ų
Cell a
7.5161
Å
Cell b
7.5161
Å
Cell c
7.5161
Å
α angle
108.21
°
β angle
108.21
°
γ angle
108.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Cu4Te3)2
Mg
1.00 · 6.7%
Cu
8.00 · 53.3%
Te
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.0358
eV/atom
Corrected total energy
-54.2611
eV
Raw total energy
-54.2611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_125_spg148

Decomposition

CuTe Cu MgTe

Computed at

2024-10-06 17:41:38.340985

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: agm072991981).

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 agm072991981
data_agm072991981
_cell_length_a     7.51614
_cell_length_b     7.51614
_cell_length_c     7.51614
_cell_angle_alpha  108.21435
_cell_angle_beta   108.21435
_cell_angle_gamma  108.21435
_cell_volume       341.22384
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.65425 0.65425 0.65425 1.00000
  Cu2 Cu 0.34575 0.34575 0.34575 1.00000
  Cu3 Cu 0.44187 0.77157 0.38877 1.00000
  Cu4 Cu 0.77157 0.38877 0.44187 1.00000
  Cu5 Cu 0.38877 0.44187 0.77157 1.00000
  Cu6 Cu 0.55813 0.22843 0.61123 1.00000
  Cu7 Cu 0.22843 0.61123 0.55813 1.00000
  Cu8 Cu 0.61123 0.55813 0.22843 1.00000
  Te1 Te 0.78838 0.56753 0.97417 1.00000
  Te2 Te 0.56753 0.97417 0.78838 1.00000
  Te3 Te 0.97417 0.78838 0.56753 1.00000
  Te4 Te 0.21162 0.43247 0.02583 1.00000
  Te5 Te 0.43247 0.02583 0.21162 1.00000
  Te6 Te 0.02583 0.21162 0.43247 1.00000
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