Mn3Cd3(TeO6)2

Alexandria ALEX

Alex-ID: agm020052930 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Mn3Cd3(TeO6)2

Alex-ID

agm020052930

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,081.98

Å³

Cell a

11.1311

Cell b

11.1311

Cell c

11.0338

α angle

72.16

β angle

107.84

γ angle

69.68

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn3Cd3(TeO6)2

12.00 · 15.0%

8.00 · 10.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0077

eV/atom

Formation energy

-1.7234

eV/atom

Corrected total energy

-522.1144

Raw total energy

-468.2343

Electronic Structure

Indirect band gap

0.2705

Direct band gap

0.2715

DOS at Fermi level

1.5227

Total magnetisation

60.0062

μB

Additional Information

Prototype ID

A2B3C3D12_89_spg148

Decomposition

Cd3TeO6 Mn3TeO6

Computed at

2025-02-04 00:52:40

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: agm020052930).

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 agm020052930
data_agm020052930
_cell_length_a     11.13115
_cell_length_b     11.13115
_cell_length_c     11.03378
_cell_angle_alpha  72.15659
_cell_angle_beta   107.84341
_cell_angle_gamma  69.67668
_cell_volume       1081.97963
_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
  Mn1 Mn 0.80559 0.34326 0.40080 1.00000
  Mn2 Mn 0.19441 0.65674 0.59920 1.00000
  Mn3 Mn 0.20791 0.15647 0.10931 1.00000
  Mn4 Mn 0.15647 0.20791 0.39069 1.00000
  Mn5 Mn 0.34326 0.80559 0.09920 1.00000
  Mn6 Mn 0.79209 0.84353 0.89069 1.00000
  Mn7 Mn 0.84353 0.79209 0.60931 1.00000
  Mn8 Mn 0.65674 0.19441 0.90080 1.00000
  Mn9 Mn 0.09467 0.09467 0.75000 1.00000
  Mn10 Mn 0.90533 0.90533 0.25000 1.00000
  Mn11 Mn 0.40730 0.40730 0.25000 1.00000
  Mn12 Mn 0.59270 0.59270 0.75000 1.00000
  Cd1 Cd 0.69920 0.64841 0.10365 1.00000
  Cd2 Cd 0.30080 0.35159 0.89635 1.00000
  Cd3 Cd 0.29819 0.84997 0.39326 1.00000
  Cd4 Cd 0.35159 0.30080 0.60365 1.00000
  Cd5 Cd 0.64841 0.69920 0.39635 1.00000
  Cd6 Cd 0.70181 0.15003 0.60674 1.00000
  Cd7 Cd 0.15003 0.70181 0.89326 1.00000
  Cd8 Cd 0.84997 0.29819 0.10674 1.00000
  Cd9 Cd 0.90081 0.40417 0.74897 1.00000
  Cd10 Cd 0.09919 0.59583 0.25103 1.00000
  Cd11 Cd 0.59583 0.09919 0.24897 1.00000
  Cd12 Cd 0.40417 0.90081 0.75103 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.00000 1.00000
  Te5 Te 0.50000 0.50000 0.50000 1.00000
  Te6 Te 0.00000 0.50000 0.50000 1.00000
  Te7 Te 0.50000 0.00000 0.50000 1.00000
  Te8 Te 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00213 0.32506 0.61327 1.00000
  O2 O 0.99787 0.67494 0.38673 1.00000
  O3 O 0.98637 0.16798 0.86427 1.00000
  O4 O 0.50561 0.17369 0.39424 1.00000
  O5 O 0.81635 0.54153 0.35119 1.00000
  O6 O 0.32506 0.00213 0.88673 1.00000
  O7 O 0.01363 0.83202 0.13573 1.00000
  O8 O 0.49439 0.82631 0.60576 1.00000
  O9 O 0.18365 0.45847 0.64881 1.00000
  O10 O 0.67494 0.99787 0.11327 1.00000
  O11 O 0.47706 0.34084 0.10651 1.00000
  O12 O 0.68578 0.43623 0.16301 1.00000
  O13 O 0.16798 0.98637 0.63573 1.00000
  O14 O 0.52294 0.65916 0.89349 1.00000
  O15 O 0.31422 0.56377 0.83699 1.00000
  O16 O 0.83202 0.01363 0.36427 1.00000
  O17 O 0.18250 0.97131 0.13922 1.00000
  O18 O 0.17369 0.50561 0.10576 1.00000
  O19 O 0.81750 0.02869 0.86078 1.00000
  O20 O 0.82631 0.49439 0.89424 1.00000
  O21 O 0.31651 0.05759 0.34082 1.00000
  O22 O 0.34084 0.47706 0.39349 1.00000
  O23 O 0.68349 0.94241 0.65918 1.00000
  O24 O 0.65916 0.52294 0.60651 1.00000
  O25 O 0.11404 0.39453 0.42425 1.00000
  O26 O 0.54153 0.81635 0.14881 1.00000
  O27 O 0.88596 0.60547 0.57575 1.00000
  O28 O 0.45847 0.18365 0.85119 1.00000
  O29 O 0.39052 0.60918 0.07568 1.00000
  O30 O 0.97131 0.18250 0.36078 1.00000
  O31 O 0.60948 0.39082 0.92432 1.00000
  O32 O 0.02869 0.81750 0.63922 1.00000
  O33 O 0.12230 0.89190 0.93257 1.00000
  O34 O 0.05759 0.31651 0.15918 1.00000
  O35 O 0.87770 0.10810 0.06743 1.00000
  O36 O 0.94241 0.68349 0.84082 1.00000
  O37 O 0.37618 0.10494 0.56844 1.00000
  O38 O 0.43623 0.68578 0.33699 1.00000
  O39 O 0.62382 0.89506 0.43156 1.00000
  O40 O 0.56377 0.31422 0.66301 1.00000
  O41 O 0.60918 0.39052 0.42432 1.00000
  O42 O 0.39082 0.60948 0.57568 1.00000
  O43 O 0.89190 0.12230 0.56743 1.00000
  O44 O 0.10810 0.87770 0.43257 1.00000
  O45 O 0.10494 0.37618 0.93156 1.00000
  O46 O 0.89506 0.62382 0.06844 1.00000
  O47 O 0.39453 0.11404 0.07575 1.00000
  O48 O 0.60547 0.88596 0.92425 1.00000

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