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TlCr2FeO10

Alexandria ALEX

Alex-ID: agm005288589 · Space group: C2/m (#12)

Basic Information

Formula
TlCr2FeO10
Alex-ID
agm005288589
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.85
ų
Cell a
6.0503
Å
Cell b
6.0503
Å
Cell c
6.9345
Å
α angle
71.37
°
β angle
71.37
°
γ angle
56.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCr2FeO10
Tl
1.00 · 7.1%
Cr
2.00 · 14.3%
Fe
1.00 · 7.1%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.3227
eV/atom
Formation energy
-1.1608
eV/atom
Corrected total energy
-95.9096
eV
Raw total energy
-82.1277
eV

Electronic Structure

Indirect band gap
0.7681
eV
Direct band gap
0.8215
eV
DOS at Fermi level
-0.1287
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D10_19_spg12

Decomposition

TlCr3O8 TlO4 Cr3(FeO6)2 Tl2O3

Computed at

2023-05-06 18:40:30.393602

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: agm005288589).

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 agm005288589
data_agm005288589
_cell_length_a     6.05031
_cell_length_b     6.05031
_cell_length_c     6.93452
_cell_angle_alpha  71.37103
_cell_angle_beta   71.37103
_cell_angle_gamma  56.30601
_cell_volume       196.85463
_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
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.62618 0.62618 0.65056 1.00000
  Cr2 Cr 0.37382 0.37382 0.34944 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.16258 0.16258 0.96793 1.00000
  O2 O 0.83742 0.83742 0.03207 1.00000
  O3 O 0.28086 0.78998 0.74349 1.00000
  O4 O 0.71914 0.21002 0.25651 1.00000
  O5 O 0.21002 0.71914 0.25651 1.00000
  O6 O 0.78998 0.28086 0.74349 1.00000
  O7 O 0.33958 0.33958 0.59269 1.00000
  O8 O 0.66042 0.66042 0.40731 1.00000
  O9 O 0.76902 0.76902 0.69358 1.00000
  O10 O 0.23098 0.23098 0.30642 1.00000
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