Mg4Cu5(TeO6)3

Alexandria ALEX

Alex-ID: agm003276993 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Mg4Cu5(TeO6)3

Alex-ID

agm003276993

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

695.79

Å³

Cell a

8.7641

Cell b

8.7641

Cell c

10.4185

α angle

84.06

β angle

84.06

γ angle

61.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg4Cu5(TeO6)3

8.00 · 13.3%

10.00 · 16.7%

6.00 · 10.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0670

eV/atom

Formation energy

-1.6949

eV/atom

Corrected total energy

-353.3939

Raw total energy

-328.1115

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0144

DOS at Fermi level

20.0932

Total magnetisation

9.2438

μB

Additional Information

Prototype ID

A3B4C5D18_0_spg15

Decomposition

MgTeO4 CuO Mg3TeO6

Computed at

2022-05-04 22:05:41.187069

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: agm003276993).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003276993
data_agm003276993
_cell_length_a     8.76411
_cell_length_b     8.76411
_cell_length_c     10.41847
_cell_angle_alpha  84.05597
_cell_angle_beta   84.05597
_cell_angle_gamma  61.14369
_cell_volume       695.78726
_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 0.06792 0.33677 0.08014 1.00000
  Mg2 Mg 0.67677 0.35834 0.97212 1.00000
  Mg3 Mg 0.66323 0.93208 0.41986 1.00000
  Mg4 Mg 0.64166 0.32323 0.52788 1.00000
  Mg5 Mg 0.35834 0.67677 0.47212 1.00000
  Mg6 Mg 0.33677 0.06792 0.58014 1.00000
  Mg7 Mg 0.93208 0.66323 0.91986 1.00000
  Mg8 Mg 0.32323 0.64166 0.02788 1.00000
  Cu1 Cu 0.98425 0.31913 0.73756 1.00000
  Cu2 Cu 0.31913 0.98425 0.23756 1.00000
  Cu3 Cu 0.53243 0.13797 0.05250 1.00000
  Cu4 Cu 0.13797 0.53243 0.55250 1.00000
  Cu5 Cu 0.86203 0.46757 0.44750 1.00000
  Cu6 Cu 0.16878 0.83122 0.75000 1.00000
  Cu7 Cu 0.83122 0.16878 0.25000 1.00000
  Cu8 Cu 0.46757 0.86203 0.94750 1.00000
  Cu9 Cu 0.01575 0.68087 0.26244 1.00000
  Cu10 Cu 0.68087 0.01575 0.76244 1.00000
  Te1 Te 0.64652 0.66366 0.70111 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.66366 0.64652 0.20111 1.00000
  Te5 Te 0.35348 0.33634 0.29889 1.00000
  Te6 Te 0.33634 0.35348 0.79889 1.00000
  O1 O 0.58192 0.87895 0.59572 1.00000
  O2 O 0.90375 0.24052 0.55151 1.00000
  O3 O 0.76447 0.42389 0.30484 1.00000
  O4 O 0.93350 0.91781 0.16694 1.00000
  O5 O 0.75948 0.09625 0.94849 1.00000
  O6 O 0.08219 0.06650 0.33306 1.00000
  O7 O 0.57103 0.56950 0.07782 1.00000
  O8 O 0.22846 0.91494 0.57301 1.00000
  O9 O 0.77154 0.08506 0.42699 1.00000
  O10 O 0.28510 0.22094 0.17119 1.00000
  O11 O 0.75096 0.45038 0.81253 1.00000
  O12 O 0.71490 0.77906 0.82881 1.00000
  O13 O 0.09625 0.75948 0.44849 1.00000
  O14 O 0.88499 0.54841 0.61428 1.00000
  O15 O 0.54962 0.24904 0.68747 1.00000
  O16 O 0.42897 0.43050 0.92218 1.00000
  O17 O 0.24904 0.54962 0.18747 1.00000
  O18 O 0.45159 0.11501 0.88572 1.00000
  O19 O 0.57611 0.23553 0.19516 1.00000
  O20 O 0.45038 0.75096 0.31253 1.00000
  O21 O 0.87895 0.58192 0.09572 1.00000
  O22 O 0.11501 0.45159 0.38572 1.00000
  O23 O 0.08506 0.77154 0.92699 1.00000
  O24 O 0.56950 0.57103 0.57782 1.00000
  O25 O 0.23553 0.57611 0.69516 1.00000
  O26 O 0.91781 0.93350 0.66694 1.00000
  O27 O 0.22094 0.28510 0.67119 1.00000
  O28 O 0.43050 0.42897 0.42218 1.00000
  O29 O 0.24052 0.90375 0.05151 1.00000
  O30 O 0.54841 0.88499 0.11428 1.00000
  O31 O 0.41808 0.12105 0.40428 1.00000
  O32 O 0.06650 0.08219 0.83306 1.00000
  O33 O 0.91494 0.22846 0.07301 1.00000
  O34 O 0.77906 0.71490 0.32881 1.00000
  O35 O 0.42389 0.76447 0.80484 1.00000
  O36 O 0.12105 0.41808 0.90428 1.00000

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