Ba2Co(TeO3)3

Alexandria ALEX

Alex-ID: agm044302439 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba2Co(TeO3)3

Alex-ID

agm044302439

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

555.86

Å³

Cell a

7.7312

Cell b

8.2510

Cell c

9.4226

α angle

103.77

β angle

105.25

γ angle

95.08

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2Co(TeO3)3

4.00 · 13.3%

2.00 · 6.7%

6.00 · 20.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0153

eV/atom

Formation energy

-2.0499

eV/atom

Corrected total energy

-191.5339

Raw total energy

-175.1446

Electronic Structure

Indirect band gap

2.5171

Direct band gap

2.5239

DOS at Fermi level

0.0000

Total magnetisation

6.0504

μB

Additional Information

Prototype ID

AB2C3D9_30_spg2

Decomposition

CoO Co2Te3O8 Ba3Te4O11

Computed at

2025-01-24 18:29:43

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: agm044302439).

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 agm044302439
data_agm044302439
_cell_length_a     7.73124
_cell_length_b     8.25099
_cell_length_c     9.42265
_cell_angle_alpha  103.77386
_cell_angle_beta   105.24771
_cell_angle_gamma  95.08111
_cell_volume       555.86005
_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 0.74144 0.08812 0.89660 1.00000
  Ba2 Ba 0.25856 0.91188 0.10340 1.00000
  Ba3 Ba 0.87268 0.50667 0.69507 1.00000
  Ba4 Ba 0.12732 0.49333 0.30493 1.00000
  Co1 Co 0.60349 0.35394 0.26205 1.00000
  Co2 Co 0.39651 0.64606 0.73795 1.00000
  Te1 Te 0.60518 0.80042 0.47739 1.00000
  Te2 Te 0.39482 0.19958 0.52261 1.00000
  Te3 Te 0.87313 0.07779 0.30465 1.00000
  Te4 Te 0.12687 0.92221 0.69535 1.00000
  Te5 Te 0.70908 0.63701 0.08849 1.00000
  Te6 Te 0.29092 0.36299 0.91151 1.00000
  O1 O 0.84764 0.30446 0.39239 1.00000
  O2 O 0.15236 0.69554 0.60761 1.00000
  O3 O 0.02569 0.13062 0.18951 1.00000
  O4 O 0.97431 0.86938 0.81049 1.00000
  O5 O 0.96027 0.71769 0.14856 1.00000
  O6 O 0.03973 0.28231 0.85144 1.00000
  O7 O 0.65274 0.01296 0.14514 1.00000
  O8 O 0.34726 0.98704 0.85486 1.00000
  O9 O 0.55280 0.79994 0.66177 1.00000
  O10 O 0.44720 0.20006 0.33823 1.00000
  O11 O 0.65008 0.60256 0.87431 1.00000
  O12 O 0.34992 0.39744 0.12569 1.00000
  O13 O 0.72938 0.40962 0.10430 1.00000
  O14 O 0.27062 0.59038 0.89570 1.00000
  O15 O 0.33247 0.41870 0.57151 1.00000
  O16 O 0.66753 0.58130 0.42849 1.00000
  O17 O 0.62848 0.22207 0.65615 1.00000
  O18 O 0.37152 0.77793 0.34385 1.00000

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