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Na2In5Pt3

Alexandria ALEX

Alex-ID: agm005609961 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2In5Pt3
Alex-ID
agm005609961
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
440.18
ų
Cell a
4.5552
Å
Cell b
7.2342
Å
Cell c
13.5506
Å
α angle
90.00
°
β angle
99.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2In5Pt3
Na
4.00 · 20.0%
In
10.00 · 50.0%
Pt
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.3893
eV/atom
Corrected total energy
-77.2873
eV
Raw total energy
-77.2873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_171_spg36

Decomposition

Na(InPt)2 In2Pt NaIn2Pt

Computed at

2023-06-24 21:56:14.460030

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: agm005609961).

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 agm005609961
data_agm005609961
_cell_length_a     4.55521
_cell_length_b     7.23420
_cell_length_c     13.55058
_cell_angle_alpha  90.00000
_cell_angle_beta   99.67630
_cell_angle_gamma  90.00000
_cell_volume       440.18286
_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 0.47943 0.76790 0.95886 1.00000
  Na2 Na 0.17283 0.71129 0.34566 1.00000
  Na3 Na 0.82717 0.21129 0.65434 1.00000
  Na4 Na 0.52057 0.26790 0.04114 1.00000
  In1 In 0.40180 0.39867 0.80361 1.00000
  In2 In 0.29207 0.49424 0.58415 1.00000
  In3 In 0.70793 0.99424 0.41585 1.00000
  In4 In 0.12145 0.25993 0.24290 1.00000
  In5 In 0.29383 0.92432 0.58766 1.00000
  In6 In 0.95074 0.10028 0.90149 1.00000
  In7 In 0.70617 0.42432 0.41234 1.00000
  In8 In 0.87855 0.75993 0.75710 1.00000
  In9 In 0.04926 0.60028 0.09851 1.00000
  In10 In 0.59820 0.89867 0.19639 1.00000
  Pt1 Pt 0.77551 0.70706 0.55102 1.00000
  Pt2 Pt 0.60677 0.51391 0.21354 1.00000
  Pt3 Pt 0.04858 0.98721 0.09716 1.00000
  Pt4 Pt 0.22449 0.20706 0.44898 1.00000
  Pt5 Pt 0.95142 0.48721 0.90284 1.00000
  Pt6 Pt 0.39323 0.01391 0.78646 1.00000
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