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ThFeTe2ClO6

Alexandria ALEX

Alex-ID: agm010889658 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ThFeTe2ClO6
Alex-ID
agm010889658
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
369.00
ų
Cell a
7.3537
Å
Cell b
7.1343
Å
Cell c
8.1376
Å
α angle
104.32
°
β angle
86.99
°
γ angle
116.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThFeTe2ClO6
Th
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
0.1443
eV/atom
Formation energy
-2.1450
eV/atom
Corrected total energy
-153.5338
eV
Raw total energy
-139.6403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
3.3394
Total magnetisation
6.1802
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

Fe2Te3O8 Th2Te4Cl2O11 Fe2TeCl2O3 ThO2 Te

Computed at

2024-05-05 04:37:57.790778

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: agm010889658).

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 agm010889658
data_agm010889658
_cell_length_a     7.35371
_cell_length_b     7.13429
_cell_length_c     8.13756
_cell_angle_alpha  104.31966
_cell_angle_beta   86.98982
_cell_angle_gamma  116.61073
_cell_volume       369.00437
_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
  Th1 Th 0.83182 0.16818 0.51900 1.00000
  Th2 Th 0.16818 0.83182 0.48100 1.00000
  Fe1 Fe 0.09437 0.82607 0.99257 1.00000
  Fe2 Fe 0.90563 0.17393 0.00743 1.00000
  Te1 Te 0.48671 0.21919 0.83915 1.00000
  Te2 Te 0.51329 0.78081 0.16085 1.00000
  Te3 Te 0.30836 0.34475 0.30623 1.00000
  Te4 Te 0.69164 0.65525 0.69377 1.00000
  Cl1 Cl 0.83468 0.57280 0.17686 1.00000
  Cl2 Cl 0.16532 0.42720 0.82314 1.00000
  O1 O 0.28713 0.85310 0.18170 1.00000
  O2 O 0.51821 0.82966 0.40994 1.00000
  O3 O 0.87417 0.53335 0.60372 1.00000
  O4 O 0.71287 0.14690 0.81830 1.00000
  O5 O 0.87737 0.89017 0.58810 1.00000
  O6 O 0.83400 0.82891 0.90930 1.00000
  O7 O 0.25685 0.92269 0.78081 1.00000
  O8 O 0.48179 0.17034 0.59006 1.00000
  O9 O 0.74315 0.07731 0.21919 1.00000
  O10 O 0.12583 0.46665 0.39628 1.00000
  O11 O 0.16600 0.17109 0.09070 1.00000
  O12 O 0.12263 0.10983 0.41190 1.00000
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