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Ba3CaMn2(TeO6)2

Alexandria ALEX

Alex-ID: agm010832147 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ba3CaMn2(TeO6)2
Alex-ID
agm010832147
Elements
5
Sites
20
Space group
R3m (#160)
Crystal system
trigonal
Volume
282.80
ų
Cell a
10.0973
Å
Cell b
10.0973
Å
Cell c
10.0973
Å
α angle
33.73
°
β angle
33.73
°
γ angle
33.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CaMn2(TeO6)2
Ba
3.00 · 15.0%
Ca
1.00 · 5.0%
Mn
2.00 · 10.0%
Te
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-2.4497
eV/atom
Corrected total energy
-140.8857
eV
Raw total energy
-129.0965
eV

Electronic Structure

Indirect band gap
0.8818
eV
Direct band gap
0.8831
eV
DOS at Fermi level
-0.0413
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_4_spg160

Decomposition

Ba2MnTeO6 Mn3TeO6 Ba2CaTeO6

Computed at

2024-05-10 07:26:40.378872

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: agm010832147).

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 agm010832147
data_agm010832147
_cell_length_a     10.09730
_cell_length_b     10.09730
_cell_length_c     10.09730
_cell_angle_alpha  33.72909
_cell_angle_beta   33.72909
_cell_angle_gamma  33.72909
_cell_volume       282.80366
_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
  Ba1 Ba 0.12544 0.12544 0.12544 1.00000
  Ba2 Ba 0.87660 0.87660 0.87660 1.00000
  Ba3 Ba 0.37433 0.37433 0.37433 1.00000
  Ca1 Ca 0.63276 0.63276 0.63276 1.00000
  Mn1 Mn 0.99906 0.99906 0.99906 1.00000
  Mn2 Mn 0.50191 0.50191 0.50191 1.00000
  Te1 Te 0.25063 0.25063 0.25063 1.00000
  Te2 Te 0.74912 0.74912 0.74912 1.00000
  O1 O 0.60499 0.13261 0.13261 1.00000
  O2 O 0.10473 0.63011 0.63011 1.00000
  O3 O 0.36952 0.36952 0.89471 1.00000
  O4 O 0.86097 0.86097 0.39980 1.00000
  O5 O 0.13261 0.60499 0.13261 1.00000
  O6 O 0.63011 0.10473 0.63011 1.00000
  O7 O 0.89471 0.36952 0.36952 1.00000
  O8 O 0.39980 0.86097 0.86097 1.00000
  O9 O 0.13261 0.13261 0.60499 1.00000
  O10 O 0.63011 0.63011 0.10473 1.00000
  O11 O 0.36952 0.89471 0.36952 1.00000
  O12 O 0.86097 0.39980 0.86097 1.00000
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