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Na3TlPt5

Alexandria ALEX

Alex-ID: agm072424079 · Space group: Cm (#8)

Basic Information

Formula
Na3TlPt5
Alex-ID
agm072424079
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
173.39
ų
Cell a
5.3619
Å
Cell b
5.3736
Å
Cell c
7.1572
Å
α angle
102.40
°
β angle
90.00
°
γ angle
60.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3TlPt5
Na
3.00 · 33.3%
Tl
1.00 · 11.1%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.2566
eV/atom
Corrected total energy
-39.0728
eV
Raw total energy
-39.0728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1063
eV
DOS at Fermi level
4.7063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1175_spg8

Decomposition

Na3(Tl2Pt)2 NaPt2

Computed at

2024-09-24 15:49:39.026553

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: agm072424079).

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 agm072424079
data_agm072424079
_cell_length_a     5.36187
_cell_length_b     5.37364
_cell_length_c     7.15723
_cell_angle_alpha  102.39559
_cell_angle_beta   90.00222
_cell_angle_gamma  60.20029
_cell_volume       173.39026
_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 0.30322 0.83430 0.18857 1.00000
  Na2 Na 0.51424 0.41208 0.76896 1.00000
  Na3 Na 0.59824 0.24384 0.33008 1.00000
  Tl1 Tl 0.80951 0.82151 0.91895 1.00000
  Pt1 Pt 0.55658 0.82845 0.55605 1.00000
  Pt2 Pt 0.14400 0.15226 0.88037 1.00000
  Pt3 Pt 0.95836 0.52290 0.22565 1.00000
  Pt4 Pt 0.05611 0.82811 0.55577 1.00000
  Pt5 Pt 0.05961 0.32157 0.54403 1.00000
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