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NaMgTlIn2

Alexandria ALEX

Alex-ID: agm005014736 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NaMgTlIn2
Alex-ID
agm005014736
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
296.76
ų
Cell a
3.3974
Å
Cell b
8.7178
Å
Cell c
10.2153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMgTlIn2
Na
2.00 · 20.0%
Mg
2.00 · 20.0%
Tl
2.00 · 20.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
0.0466
eV/atom
Corrected total energy
-21.1727
eV
Raw total energy
-21.1727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0672
eV
DOS at Fermi level
5.6107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1578_spg63

Decomposition

NaTl2 MgIn6 NaIn2 Mg4In3

Computed at

2022-07-04 15:41:40.735059

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: agm005014736).

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 agm005014736
data_agm005014736
_cell_length_a     3.39741
_cell_length_b     8.71780
_cell_length_c     10.21528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.23625
_cell_volume       296.75673
_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 0.88301 0.76603 0.75000 1.00000
  Na2 Na 0.11699 0.23397 0.25000 1.00000
  Mg1 Mg 0.20199 0.40399 0.75000 1.00000
  Mg2 Mg 0.79801 0.59601 0.25000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66827 0.33654 0.50934 1.00000
  In2 In 0.33173 0.66346 0.49066 1.00000
  In3 In 0.33173 0.66346 0.00934 1.00000
  In4 In 0.66827 0.33654 0.99066 1.00000
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