Navigation

HEAS Data Platform · Materials Science Database

Na3(TlPt)4

Alexandria ALEX

Alex-ID: agm003377352 · Space group: Immm (#71)

Basic Information

Formula
Na3(TlPt)4
Alex-ID
agm003377352
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.83
ų
Cell a
4.2712
Å
Cell b
8.1450
Å
Cell c
8.7463
Å
α angle
117.75
°
β angle
104.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(TlPt)4
Na
3.00 · 27.3%
Tl
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-0.1266
eV/atom
Corrected total energy
-39.1672
eV
Raw total energy
-39.1671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

NaTl2Pt NaPt2

Computed at

2022-02-09 04:36:29.954212

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: agm003377352).

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 agm003377352
data_agm003377352
_cell_length_a     4.27117
_cell_length_b     8.14504
_cell_length_c     8.74634
_cell_angle_alpha  117.75074
_cell_angle_beta   104.13273
_cell_angle_gamma  90.00000
_cell_volume       258.82575
_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 0.11343 0.11343 0.22686 1.00000
  Na2 Na 0.88657 0.88657 0.77314 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.33554 0.13181 0.67109 1.00000
  Tl2 Tl 0.66446 0.46072 0.32891 1.00000
  Tl3 Tl 0.66446 0.86819 0.32891 1.00000
  Tl4 Tl 0.33554 0.53928 0.67109 1.00000
  Pt1 Pt 0.22486 0.72486 0.44972 1.00000
  Pt2 Pt 0.77514 0.27514 0.55028 1.00000
  Pt3 Pt 0.50000 0.83875 0.00000 1.00000
  Pt4 Pt 0.50000 0.16125 1.00000 1.00000
Get direct link