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Fe2Te4HClO12

Alexandria ALEX

Alex-ID: agm005233608 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Fe2Te4HClO12
Alex-ID
agm005233608
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
297.56
ų
Cell a
5.2748
Å
Cell b
6.6354
Å
Cell c
9.2921
Å
α angle
75.69
°
β angle
84.22
°
γ angle
70.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Te4HClO12
Fe
2.00 · 10.0%
Te
4.00 · 20.0%
H
1.00 · 5.0%
Cl
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-1.4530
eV/atom
Corrected total energy
-122.5439
eV
Raw total energy
-108.6504
eV

Electronic Structure

Indirect band gap
0.2813
eV
Direct band gap
0.3723
eV
DOS at Fermi level
0.4421
Total magnetisation
9.9943
μB

Additional Information

Prototype ID

ABC2D4E12_38_spg2

Decomposition

TeO2 Fe2TeO6 TeCl4 H2O

Computed at

2023-05-08 02:09:11.909413

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: agm005233608).

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 agm005233608
data_agm005233608
_cell_length_a     5.27479
_cell_length_b     6.63535
_cell_length_c     9.29213
_cell_angle_alpha  75.69260
_cell_angle_beta   84.21625
_cell_angle_gamma  70.81026
_cell_volume       297.56008
_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
  Fe1 Fe 0.69671 0.13386 0.43287 1.00000
  Fe2 Fe 0.30329 0.86614 0.56713 1.00000
  Te1 Te 0.16143 0.34882 0.69147 1.00000
  Te2 Te 0.83857 0.65118 0.30853 1.00000
  Te3 Te 0.26570 0.11645 0.17837 1.00000
  Te4 Te 0.73430 0.88355 0.82163 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25237 0.58886 0.57426 1.00000
  O2 O 0.74763 0.41114 0.42574 1.00000
  O3 O 0.01095 0.41483 0.13259 1.00000
  O4 O 0.98905 0.58517 0.86741 1.00000
  O5 O 0.09501 0.00567 0.35894 1.00000
  O6 O 0.90499 0.99433 0.64106 1.00000
  O7 O 0.53781 0.79619 0.17490 1.00000
  O8 O 0.46219 0.20381 0.82510 1.00000
  O9 O 0.52564 0.21361 0.23834 1.00000
  O10 O 0.47436 0.78639 0.76166 1.00000
  O11 O 0.34326 0.17250 0.54572 1.00000
  O12 O 0.65674 0.82750 0.45428 1.00000
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