Navigation

HEAS Data Platform · Materials Science Database

TlAg2(CO3)2

Alexandria ALEX

Alex-ID: agm004571129 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
TlAg2(CO3)2
Alex-ID
agm004571129
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
182.58
ų
Cell a
6.0138
Å
Cell b
6.2359
Å
Cell c
5.7380
Å
α angle
100.61
°
β angle
79.51
°
γ angle
64.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAg2(CO3)2
Tl
1.00 · 9.1%
Ag
2.00 · 18.2%
C
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-1.2578
eV/atom
Corrected total energy
-70.1017
eV
Raw total energy
-65.8879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_305_spg2

Decomposition

TlAg(CO3)2 Ag2CO3 Tl2CO3

Computed at

2022-06-23 09:10:36.519320

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: agm004571129).

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 agm004571129
data_agm004571129
_cell_length_a     6.01379
_cell_length_b     6.23587
_cell_length_c     5.73796
_cell_angle_alpha  100.60759
_cell_angle_beta   79.50834
_cell_angle_gamma  64.58071
_cell_volume       182.57831
_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 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.81732 0.43475 0.79829 1.00000
  Ag2 Ag 0.18268 0.56525 0.20171 1.00000
  C1 C 0.23473 0.68064 0.74754 1.00000
  C2 C 0.76527 0.31936 0.25246 1.00000
  O1 O 0.33750 0.76554 0.89175 1.00000
  O2 O 0.84353 0.47436 0.19044 1.00000
  O3 O 0.20958 0.74502 0.54939 1.00000
  O4 O 0.15647 0.52564 0.80956 1.00000
  O5 O 0.79042 0.25498 0.45061 1.00000
  O6 O 0.66250 0.23446 0.10825 1.00000
Get direct link