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Na2Mg4Tl3

Alexandria ALEX

Alex-ID: agm005643152 · Space group: C2/m (#12)

Basic Information

Formula
Na2Mg4Tl3
Alex-ID
agm005643152
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.84
ų
Cell a
4.7535
Å
Cell b
5.7017
Å
Cell c
9.7314
Å
α angle
75.00
°
β angle
90.01
°
γ angle
114.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mg4Tl3
Na
2.00 · 22.2%
Mg
4.00 · 44.4%
Tl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.0184
eV/atom
Corrected total energy
-16.2807
eV
Raw total energy
-16.2806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

Na2Tl NaMgTl2 Mg

Computed at

2023-06-30 20:52:53.273611

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: agm005643152).

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 agm005643152
data_agm005643152
_cell_length_a     4.75349
_cell_length_b     5.70169
_cell_length_c     9.73138
_cell_angle_alpha  75.00354
_cell_angle_beta   90.01408
_cell_angle_gamma  114.62916
_cell_volume       229.84337
_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 0.32728 0.65544 0.23075 1.00000
  Na2 Na 0.67272 0.34456 0.76925 1.00000
  Mg1 Mg 0.66082 0.32170 0.10568 1.00000
  Mg2 Mg 0.01158 0.02234 0.65892 1.00000
  Mg3 Mg 0.98842 0.97766 0.34108 1.00000
  Mg4 Mg 0.33918 0.67830 0.89432 1.00000
  Tl1 Tl 0.34006 0.67931 0.57621 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.65994 0.32069 0.42379 1.00000
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