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CaLa2Fe2(TeO6)2

Alexandria ALEX

Alex-ID: agm005279800 · Space group: P1 (#1)

Basic Information

Formula
CaLa2Fe2(TeO6)2
Alex-ID
agm005279800
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
265.71
ų
Cell a
5.5116
Å
Cell b
5.5711
Å
Cell c
10.0354
Å
α angle
89.69
°
β angle
90.00
°
γ angle
59.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2Fe2(TeO6)2
Ca
1.00 · 5.3%
La
2.00 · 10.5%
Fe
2.00 · 10.5%
Te
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1896
eV/atom
Formation energy
-2.3528
eV/atom
Corrected total energy
-139.2669
eV
Raw total energy
-125.3734
eV

Electronic Structure

Indirect band gap
2.2184
eV
Direct band gap
2.3767
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0475
μB

Additional Information

Prototype ID

AB2C2D2E12_17_spg1

Decomposition

LaFeTeO6 LaFeO3 CaTeO3

Computed at

2023-05-08 03:48:34.693236

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: agm005279800).

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 agm005279800
data_agm005279800
_cell_length_a     5.51162
_cell_length_b     5.57108
_cell_length_c     10.03542
_cell_angle_alpha  89.68756
_cell_angle_beta   90.00392
_cell_angle_gamma  59.57590
_cell_volume       265.70767
_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 0.34412 0.32778 0.16856 1.00000
  La1 La 0.00792 0.98703 0.46973 1.00000
  La2 La 0.00536 0.00023 0.96644 1.00000
  Fe1 Fe 0.67007 0.67321 0.72400 1.00000
  Fe2 Fe 0.32341 0.33453 0.45824 1.00000
  Te1 Te 0.32754 0.33646 0.73728 1.00000
  Te2 Te 0.67156 0.66540 0.23186 1.00000
  O1 O 0.32654 0.04768 0.61725 1.00000
  O2 O 0.60356 0.32735 0.60518 1.00000
  O3 O 0.03044 0.61989 0.61319 1.00000
  O4 O 0.72729 0.35738 0.12294 1.00000
  O5 O 0.93135 0.71745 0.12406 1.00000
  O6 O 0.36042 0.92448 0.12260 1.00000
  O7 O 0.62370 0.98143 0.34406 1.00000
  O8 O 0.40221 0.61572 0.34417 1.00000
  O9 O 0.99439 0.39011 0.34572 1.00000
  O10 O 0.36509 0.61759 0.83048 1.00000
  O11 O 0.00748 0.38135 0.83753 1.00000
  O12 O 0.60256 0.03243 0.84297 1.00000
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