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Na2Mg2Tl7

Alexandria ALEX

Alex-ID: agm003321176 · Space group: Imm2 (#44)

Basic Information

Formula
Na2Mg2Tl7
Alex-ID
agm003321176
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
312.37
ų
Cell a
4.9214
Å
Cell b
8.8269
Å
Cell c
8.8269
Å
α angle
59.33
°
β angle
73.81
°
γ angle
73.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mg2Tl7
Na
2.00 · 18.2%
Mg
2.00 · 18.2%
Tl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.0399
eV/atom
Corrected total energy
-22.8303
eV
Raw total energy
-22.8303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_230_spg44

Decomposition

NaMgTl2 Tl

Computed at

2022-01-22 10:54:21.344296

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: agm003321176).

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 agm003321176
data_agm003321176
_cell_length_a     4.92137
_cell_length_b     8.82693
_cell_length_c     8.82693
_cell_angle_alpha  59.32750
_cell_angle_beta   73.81319
_cell_angle_gamma  73.81319
_cell_volume       312.36910
_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 0.00000 0.63301 0.36699 1.00000
  Na2 Na 0.50000 0.31695 0.68305 1.00000
  Mg1 Mg 0.71166 0.90942 0.66727 1.00000
  Mg2 Mg 0.28834 0.33273 0.09058 1.00000
  Tl1 Tl 0.84157 0.07160 0.24526 1.00000
  Tl2 Tl 0.84672 0.47782 0.82874 1.00000
  Tl3 Tl 0.50000 0.94540 0.05460 1.00000
  Tl4 Tl 0.64515 0.47533 0.23438 1.00000
  Tl5 Tl 0.35485 0.76562 0.52467 1.00000
  Tl6 Tl 0.15843 0.75474 0.92840 1.00000
  Tl7 Tl 0.15328 0.17126 0.52218 1.00000
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