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Na3Tl2Pt

Alexandria ALEX

Alex-ID: agm003430697 · Space group: Ibam (#72)

Basic Information

Formula
Na3Tl2Pt
Alex-ID
agm003430697
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
354.32
ų
Cell a
9.5846
Å
Cell b
5.9821
Å
Cell c
8.3727
Å
α angle
110.93
°
β angle
124.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tl2Pt
Na
6.00 · 50.0%
Tl
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.1361
eV/atom
Corrected total energy
-31.1884
eV
Raw total energy
-31.1884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1352
eV
DOS at Fermi level
7.1203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1470_spg72

Decomposition

Na2TlPt NaTl

Computed at

2022-02-13 15:27:06.668142

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: agm003430697).

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 agm003430697
data_agm003430697
_cell_length_a     9.58459
_cell_length_b     5.98208
_cell_length_c     8.37270
_cell_angle_alpha  110.93063
_cell_angle_beta   124.91574
_cell_angle_gamma  90.00000
_cell_volume       354.32264
_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 0.31311 0.68974 0.37948 1.00000
  Na2 Na 0.68689 0.31026 0.62052 1.00000
  Na3 Na 0.93363 0.81026 0.62052 1.00000
  Na4 Na 0.06637 0.18974 0.37948 1.00000
  Na5 Na 0.50000 0.75000 0.00000 1.00000
  Na6 Na 0.50000 0.25000 0.00000 1.00000
  Tl1 Tl 0.30667 0.08734 0.17469 1.00000
  Tl2 Tl 0.69333 0.91266 0.82531 1.00000
  Tl3 Tl 0.13198 0.41266 0.82531 1.00000
  Tl4 Tl 0.86802 0.58734 0.17469 1.00000
  Pt1 Pt 0.00000 0.25000 0.00000 1.00000
  Pt2 Pt 0.00000 0.75000 0.00000 1.00000
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