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MgTl3(CO3)2

Alexandria ALEX

Alex-ID: agm004664271 · Space group: P-3m1 (#164)

Basic Information

Formula
MgTl3(CO3)2
Alex-ID
agm004664271
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
193.92
ų
Cell a
5.1694
Å
Cell b
5.1694
Å
Cell c
8.3793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTl3(CO3)2
Mg
1.00 · 8.3%
Tl
3.00 · 25.0%
C
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-1.6683
eV/atom
Corrected total energy
-76.9098
eV
Raw total energy
-72.6961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_185_spg164

Decomposition

MgCO3 Tl2CO3 Tl

Computed at

2022-06-26 17:54:38.887231

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: agm004664271).

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 agm004664271
data_agm004664271
_cell_length_a     5.16937
_cell_length_b     5.16937
_cell_length_c     8.37930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       193.91616
_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
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.80060 1.00000
  Tl2 Tl 0.66667 0.33333 0.19940 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  C1 C 0.66667 0.33333 0.64519 1.00000
  C2 C 0.33333 0.66667 0.35481 1.00000
  O1 O 0.62339 0.81170 0.34998 1.00000
  O2 O 0.18830 0.37661 0.34998 1.00000
  O3 O 0.18830 0.81170 0.34998 1.00000
  O4 O 0.81170 0.62339 0.65002 1.00000
  O5 O 0.37661 0.18830 0.65002 1.00000
  O6 O 0.81170 0.18830 0.65002 1.00000
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