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GdTl3(AsO3)2

Alexandria ALEX

Alex-ID: agm082405723 · Space group: P-3m1 (#164)

Basic Information

Formula
GdTl3(AsO3)2
Alex-ID
agm082405723
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
234.12
ų
Cell a
6.0585
Å
Cell b
6.0585
Å
Cell c
7.3653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdTl3(AsO3)2
Gd
1.00 · 8.3%
Tl
3.00 · 25.0%
As
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8971
eV/atom
Corrected total energy
-82.9936
eV
Raw total energy
-78.7798
eV

Electronic Structure

Indirect band gap
2.3860
eV
Direct band gap
2.3984
eV
DOS at Fermi level
0.0000
Total magnetisation
6.9935
μB

Additional Information

Prototype ID

AB2C3D6_27_spg164

Decomposition

GdTl3(AsO3)2

Computed at

2025-02-25 13:54:57

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: agm082405723).

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 agm082405723
data_agm082405723
_cell_length_a     6.05846
_cell_length_b     6.05846
_cell_length_c     7.36534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       234.12491
_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
  Gd1 Gd 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.32434 1.00000
  Tl2 Tl 0.66667 0.33333 0.67566 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  As1 As 0.33333 0.66667 0.79195 1.00000
  As2 As 0.66667 0.33333 0.20805 1.00000
  O1 O 0.18078 0.36155 0.68013 1.00000
  O2 O 0.81922 0.63845 0.31987 1.00000
  O3 O 0.63845 0.81922 0.68013 1.00000
  O4 O 0.36155 0.18078 0.31987 1.00000
  O5 O 0.18078 0.81922 0.68013 1.00000
  O6 O 0.81922 0.18078 0.31987 1.00000
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