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Cs3(MgTl4)2

Alexandria ALEX

Alex-ID: agm005636331 · Space group: R-3m (#166)

Basic Information

Formula
Cs3(MgTl4)2
Alex-ID
agm005636331
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
584.63
ų
Cell a
7.8992
Å
Cell b
7.8992
Å
Cell c
11.7409
Å
α angle
70.34
°
β angle
70.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(MgTl4)2
Cs
3.00 · 23.1%
Mg
2.00 · 15.4%
Tl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2015
eV/atom
Formation energy
0.0857
eV/atom
Corrected total energy
-23.5750
eV
Raw total energy
-23.5750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_190_spg166

Decomposition

CsTl11 Mg2Tl Cs5Mg2Tl11

Computed at

2023-06-18 17:36:30.165105

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: agm005636331).

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 agm005636331
data_agm005636331
_cell_length_a     7.89923
_cell_length_b     7.89923
_cell_length_c     11.74089
_cell_angle_alpha  70.34196
_cell_angle_beta   70.34196
_cell_angle_gamma  60.00042
_cell_volume       584.63431
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.24630 0.24630 0.26110 1.00000
  Cs3 Cs 0.75370 0.75370 0.73890 1.00000
  Mg1 Mg 0.45252 0.45252 0.64244 1.00000
  Mg2 Mg 0.54748 0.54748 0.35756 1.00000
  Tl1 Tl 0.36254 0.36254 0.91238 1.00000
  Tl2 Tl 0.63746 0.63746 0.08762 1.00000
  Tl3 Tl 0.26513 0.86985 0.59988 1.00000
  Tl4 Tl 0.86985 0.26513 0.59988 1.00000
  Tl5 Tl 0.26514 0.26514 0.59988 1.00000
  Tl6 Tl 0.13015 0.73487 0.40012 1.00000
  Tl7 Tl 0.73487 0.13015 0.40012 1.00000
  Tl8 Tl 0.73486 0.73486 0.40012 1.00000
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