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Na4MgTl

Alexandria ALEX

Alex-ID: agm005799239 · Space group: C2/c (#15)

Basic Information

Formula
Na4MgTl
Alex-ID
agm005799239
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
347.39
ų
Cell a
5.6306
Å
Cell b
6.3255
Å
Cell c
10.2550
Å
α angle
72.04
°
β angle
89.72
°
γ angle
89.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4MgTl
Na
8.00 · 66.7%
Mg
2.00 · 16.7%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
0.0000
eV/atom
Corrected total energy
-18.4735
eV
Raw total energy
-18.4735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
6.2748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1175_spg13

Decomposition

Na5Tl2 Na Mg

Computed at

2023-07-30 17:01:51.648611

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: agm005799239).

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 agm005799239
data_agm005799239
_cell_length_a     5.63057
_cell_length_b     6.32549
_cell_length_c     10.25498
_cell_angle_alpha  72.03669
_cell_angle_beta   89.71741
_cell_angle_gamma  89.08348
_cell_volume       347.39395
_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 0.73480 0.29610 0.91697 1.00000
  Na2 Na 0.76520 0.78693 0.91697 1.00000
  Na3 Na 0.74990 0.95710 0.58353 1.00000
  Na4 Na 0.25010 0.04290 0.41647 1.00000
  Na5 Na 0.24990 0.54063 0.41647 1.00000
  Na6 Na 0.23480 0.21307 0.08303 1.00000
  Na7 Na 0.75010 0.45937 0.58353 1.00000
  Na8 Na 0.26520 0.70390 0.08303 1.00000
  Mg1 Mg 0.25000 0.12244 0.75512 1.00000
  Mg2 Mg 0.75000 0.87756 0.24488 1.00000
  Tl1 Tl 0.75000 0.37166 0.25668 1.00000
  Tl2 Tl 0.25000 0.62834 0.74332 1.00000
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