Navigation

HEAS Data Platform · Materials Science Database

CaFeTe2ClO6

Alexandria ALEX

Alex-ID: agm010907182 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaFeTe2ClO6
Alex-ID
agm010907182
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
402.51
ų
Cell a
6.4110
Å
Cell b
7.8996
Å
Cell c
9.4392
Å
α angle
93.52
°
β angle
107.29
°
γ angle
115.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFeTe2ClO6
Ca
2.00 · 9.1%
Fe
2.00 · 9.1%
Te
4.00 · 18.2%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-1.9225
eV/atom
Corrected total energy
-137.7967
eV
Raw total energy
-123.9032
eV

Electronic Structure

Indirect band gap
2.0530
eV
Direct band gap
2.0846
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9437
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

CaTe2O5 Fe2TeO5 Fe3Te3ClO10 CaCl2

Computed at

2024-04-10 07:25:52.170817

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: agm010907182).

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 agm010907182
data_agm010907182
_cell_length_a     6.41100
_cell_length_b     7.89959
_cell_length_c     9.43922
_cell_angle_alpha  93.52172
_cell_angle_beta   107.28551
_cell_angle_gamma  115.35349
_cell_volume       402.50794
_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 0.85295 0.14406 0.54880 1.00000
  Ca2 Ca 0.14705 0.85594 0.45120 1.00000
  Fe1 Fe 0.16562 0.89039 0.01503 1.00000
  Fe2 Fe 0.83438 0.10961 0.98497 1.00000
  Te1 Te 0.80255 0.51085 0.12532 1.00000
  Te2 Te 0.19745 0.48915 0.87468 1.00000
  Te3 Te 0.67835 0.72719 0.66756 1.00000
  Te4 Te 0.32165 0.27281 0.33244 1.00000
  Cl1 Cl 0.41920 0.09882 0.87249 1.00000
  Cl2 Cl 0.58080 0.90118 0.12751 1.00000
  O1 O 0.02994 0.64113 0.87175 1.00000
  O2 O 0.19667 0.46895 0.67713 1.00000
  O3 O 0.49790 0.14221 0.41023 1.00000
  O4 O 0.97006 0.35887 0.12825 1.00000
  O5 O 0.06772 0.12496 0.40005 1.00000
  O6 O 0.17372 0.13033 0.11756 1.00000
  O7 O 0.08260 0.76108 0.17761 1.00000
  O8 O 0.80333 0.53105 0.32287 1.00000
  O9 O 0.91740 0.23892 0.82239 1.00000
  O10 O 0.50210 0.85779 0.58977 1.00000
  O11 O 0.82628 0.86967 0.88244 1.00000
  O12 O 0.93228 0.87504 0.59995 1.00000
Get direct link