Navigation

HEAS Data Platform · Materials Science Database

Na3MgTl3Cl8

Alexandria ALEX

Alex-ID: agm004701969 · Space group: R-3m (#166)

Basic Information

Formula
Na3MgTl3Cl8
Alex-ID
agm004701969
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
435.76
ų
Cell a
8.2291
Å
Cell b
8.2309
Å
Cell c
8.8219
Å
α angle
117.85
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MgTl3Cl8
Na
3.00 · 20.0%
Mg
1.00 · 6.7%
Tl
3.00 · 20.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-1.8061
eV/atom
Corrected total energy
-49.7734
eV
Raw total energy
-49.7734
eV

Electronic Structure

Indirect band gap
3.1181
eV
Direct band gap
3.4937
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

MgTlCl3 Na6MgCl8 TlCl

Computed at

2023-02-09 00:41:03.083709

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: agm004701969).

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 agm004701969
data_agm004701969
_cell_length_a     8.22911
_cell_length_b     8.23091
_cell_length_c     8.82190
_cell_angle_alpha  117.85252
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99276
_cell_volume       435.76409
_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
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.26342 0.52683 0.29076 1.00000
  Cl2 Cl 0.73658 0.47317 0.70924 1.00000
  Cl3 Cl 0.78635 0.57270 0.30757 1.00000
  Cl4 Cl 0.21365 0.42730 0.69243 1.00000
  Cl5 Cl 0.78629 0.02106 0.30765 1.00000
  Cl6 Cl 0.21371 0.97894 0.69235 1.00000
  Cl7 Cl 0.23478 0.02106 0.30765 1.00000
  Cl8 Cl 0.76522 0.97894 0.69235 1.00000
Get direct link