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TlGaPbO4

Alexandria ALEX

Alex-ID: agm005050008 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TlGaPbO4
Alex-ID
agm005050008
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
238.32
ų
Cell a
5.9696
Å
Cell b
5.9101
Å
Cell c
6.9088
Å
α angle
90.00
°
β angle
102.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGaPbO4
Tl
2.00 · 14.3%
Ga
2.00 · 14.3%
Pb
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-1.5000
eV/atom
Corrected total energy
-78.8737
eV
Raw total energy
-73.2554
eV

Electronic Structure

Indirect band gap
1.0848
eV
Direct band gap
1.1174
eV
DOS at Fermi level
-0.0045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_690_spg11

Decomposition

Tl4O3 Tl15PbO24 Ga2PbO4 PbO

Computed at

2022-07-16 02:49:40.881178

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: agm005050008).

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 agm005050008
data_agm005050008
_cell_length_a     5.96961
_cell_length_b     5.91012
_cell_length_c     6.90881
_cell_angle_alpha  90.00000
_cell_angle_beta   102.12234
_cell_angle_gamma  90.00000
_cell_volume       238.31541
_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 0.81130 0.75000 0.42680 1.00000
  Tl2 Tl 0.18870 0.25000 0.57320 1.00000
  Ga1 Ga 0.29550 0.75000 0.34881 1.00000
  Ga2 Ga 0.70450 0.25000 0.65119 1.00000
  Pb1 Pb 0.71917 0.75000 0.89110 1.00000
  Pb2 Pb 0.28083 0.25000 0.10890 1.00000
  O1 O 0.92111 0.48780 0.68779 1.00000
  O2 O 0.07889 0.98780 0.31221 1.00000
  O3 O 0.07889 0.51220 0.31221 1.00000
  O4 O 0.92111 0.01220 0.68779 1.00000
  O5 O 0.49929 0.75000 0.17710 1.00000
  O6 O 0.50071 0.25000 0.82290 1.00000
  O7 O 0.49653 0.75000 0.59117 1.00000
  O8 O 0.50347 0.25000 0.40883 1.00000
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