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TlCrAsO5

Alexandria ALEX

Alex-ID: agm005065862 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
TlCrAsO5
Alex-ID
agm005065862
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
267.30
ų
Cell a
6.5438
Å
Cell b
6.5438
Å
Cell c
6.8091
Å
α angle
102.53
°
β angle
102.53
°
γ angle
102.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCrAsO5
Tl
2.00 · 12.5%
Cr
2.00 · 12.5%
As
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1828
eV/atom
Formation energy
-1.5832
eV/atom
Corrected total energy
-108.1910
eV
Raw total energy
-97.1421
eV

Electronic Structure

Indirect band gap
0.0954
eV
Direct band gap
0.0954
eV
DOS at Fermi level
2.4183
Total magnetisation
5.5283
μB

Additional Information

Prototype ID

ABCD5_274_spg15

Decomposition

TlCrAs2O7 Tl2O3 Cr2O3

Computed at

2022-07-13 00:33:58.762009

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: agm005065862).

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 agm005065862
data_agm005065862
_cell_length_a     6.54382
_cell_length_b     6.54382
_cell_length_c     6.80910
_cell_angle_alpha  102.53139
_cell_angle_beta   102.53139
_cell_angle_gamma  102.30144
_cell_volume       267.29655
_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
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.32605 0.67395 0.25000 1.00000
  Cr2 Cr 0.67395 0.32605 0.75000 1.00000
  As1 As 0.59972 0.40028 0.25000 1.00000
  As2 As 0.40028 0.59972 0.75000 1.00000
  O1 O 0.14381 0.85619 0.25000 1.00000
  O2 O 0.85619 0.14381 0.75000 1.00000
  O3 O 0.69999 0.29953 0.04888 1.00000
  O4 O 0.30001 0.70047 0.95112 1.00000
  O5 O 0.70047 0.30001 0.45112 1.00000
  O6 O 0.29953 0.69999 0.54888 1.00000
  O7 O 0.64406 0.68455 0.31862 1.00000
  O8 O 0.35594 0.31545 0.68138 1.00000
  O9 O 0.31545 0.35594 0.18138 1.00000
  O10 O 0.68455 0.64406 0.81862 1.00000
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