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TlCr(AsO4)2

Alexandria ALEX

Alex-ID: agm004884963 · Space group: R-3m (#166)

Basic Information

Formula
TlCr(AsO4)2
Alex-ID
agm004884963
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.62
ų
Cell a
5.4102
Å
Cell b
5.4102
Å
Cell c
9.0987
Å
α angle
72.70
°
β angle
72.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCr(AsO4)2
Tl
1.00 · 8.3%
Cr
1.00 · 8.3%
As
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2539
eV/atom
Formation energy
-1.4497
eV/atom
Corrected total energy
-78.3513
eV
Raw total energy
-70.7200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9732
Total magnetisation
0.9350
μB

Additional Information

Prototype ID

ABC2D8_443_spg166

Decomposition

CrAsO4 TlAsO4

Computed at

2023-01-06 06:00:03.872992

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: agm004884963).

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 agm004884963
data_agm004884963
_cell_length_a     5.41020
_cell_length_b     5.41020
_cell_length_c     9.09867
_cell_angle_alpha  72.70407
_cell_angle_beta   72.70407
_cell_angle_gamma  60.00000
_cell_volume       216.62331
_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 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  As1 As 0.76661 0.76661 0.70016 1.00000
  As2 As 0.23339 0.23339 0.29984 1.00000
  O1 O 0.70076 0.70076 0.89773 1.00000
  O2 O 0.29924 0.29924 0.10227 1.00000
  O3 O 0.38520 0.38522 0.36381 1.00000
  O4 O 0.61478 0.61480 0.63619 1.00000
  O5 O 0.13424 0.61478 0.63619 1.00000
  O6 O 0.38522 0.86576 0.36381 1.00000
  O7 O 0.86576 0.38520 0.36381 1.00000
  O8 O 0.61480 0.13424 0.63619 1.00000
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