Navigation

HEAS Data Platform · Materials Science Database

Ca2TeO5

Alexandria ALEX

Alex-ID: agm005258229 · Space group: Ima2 (#46)

Alexandria Database API

Basic Information

Formula
Ca2TeO5
Alex-ID
agm005258229
Elements
3
Sites
16
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
237.85
ų
Cell a
9.2481
Å
Cell b
9.2481
Å
Cell c
9.2481
Å
α angle
149.64
°
β angle
143.31
°
γ angle
48.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TeO5
Ca
4.00 · 25.0%
Te
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2701
eV/atom
Formation energy
-2.3524
eV/atom
Corrected total energy
-101.5124
eV
Raw total energy
-94.4895
eV

Electronic Structure

Indirect band gap
0.0297
eV
Direct band gap
0.0297
eV
DOS at Fermi level
2.6939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_213_spg46

Decomposition

CaTeO4 Ca3TeO6

Computed at

2023-05-07 10:26:00.634446

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: agm005258229).

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 agm005258229
data_agm005258229
_cell_length_a     9.24808
_cell_length_b     9.24808
_cell_length_c     9.24808
_cell_angle_alpha  149.64292
_cell_angle_beta   143.31327
_cell_angle_gamma  48.33251
_cell_volume       237.85337
_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
  Ca1 Ca 0.85734 0.74515 0.91837 1.00000
  Ca2 Ca 0.67322 0.56103 0.91837 1.00000
  Ca3 Ca 0.17322 0.25485 0.11219 1.00000
  Ca4 Ca 0.35734 0.43897 0.11219 1.00000
  Te1 Te 0.50567 0.00000 0.50567 1.00000
  Te2 Te 0.00567 0.50000 0.50567 1.00000
  O1 O 0.01403 0.49632 0.01035 1.00000
  O2 O 0.51403 0.50368 0.51771 1.00000
  O3 O 0.39917 0.03572 0.64188 1.00000
  O4 O 0.60616 0.96428 0.36345 1.00000
  O5 O 0.89917 0.25729 0.36345 1.00000
  O6 O 0.10616 0.74271 0.64188 1.00000
  O7 O 0.30004 0.29526 0.50797 1.00000
  O8 O 0.21271 0.70474 0.00478 1.00000
  O9 O 0.71271 0.70793 0.50797 1.00000
  O10 O 0.80004 0.29207 0.00478 1.00000
Get direct link