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MgTl6C2(O3F)2

Alexandria ALEX

Alex-ID: agm005289552 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgTl6C2(O3F)2
Alex-ID
agm005289552
Elements
5
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
380.10
ų
Cell a
6.0431
Å
Cell b
7.7463
Å
Cell c
8.4477
Å
α angle
105.12
°
β angle
91.67
°
γ angle
94.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTl6C2(O3F)2
Mg
1.00 · 5.9%
Tl
6.00 · 35.3%
C
2.00 · 11.8%
O
6.00 · 35.3%
F
2.00 · 11.8%

Energy & Stability

Energy above hull
0.1591
eV/atom
Formation energy
-1.5778
eV/atom
Corrected total energy
-93.6525
eV
Raw total energy
-89.4387
eV

Electronic Structure

Indirect band gap
0.6667
eV
Direct band gap
0.8800
eV
DOS at Fermi level
-0.1898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6E6_11_spg1

Decomposition

Tl2CO3 MgF2 Tl

Computed at

2023-05-07 18:40:42.215536

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: agm005289552).

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 agm005289552
data_agm005289552
_cell_length_a     6.04310
_cell_length_b     7.74629
_cell_length_c     8.44774
_cell_angle_alpha  105.11695
_cell_angle_beta   91.66729
_cell_angle_gamma  94.48026
_cell_volume       380.09813
_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 0.33330 0.38162 0.52435 1.00000
  Tl1 Tl 0.75213 0.12643 0.46342 1.00000
  Tl2 Tl 0.25474 0.07035 0.16963 1.00000
  Tl3 Tl 0.21863 0.81913 0.48111 1.00000
  Tl4 Tl 0.75323 0.85261 0.81224 1.00000
  Tl5 Tl 0.70639 0.42513 0.21878 1.00000
  Tl6 Tl 0.16858 0.55698 0.96936 1.00000
  C1 C 0.62271 0.80507 0.15051 1.00000
  C2 C 0.35422 0.19601 0.81423 1.00000
  O1 O 0.59560 0.67688 0.01460 1.00000
  O2 O 0.68658 0.96864 0.14472 1.00000
  O3 O 0.58665 0.77078 0.29095 1.00000
  O4 O 0.34498 0.26087 0.97262 1.00000
  O5 O 0.42408 0.04178 0.75083 1.00000
  O6 O 0.28516 0.29486 0.72121 1.00000
  F1 F 0.05281 0.42005 0.43730 1.00000
  F2 F 0.45397 0.62446 0.61412 1.00000
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