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BaNaRePt2

Alexandria ALEX

Alex-ID: agm001435002 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaNaRePt2
Alex-ID
agm001435002
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
120.51
ų
Cell a
4.8879
Å
Cell b
5.0440
Å
Cell c
4.8879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaRePt2
Re
1.00 · 20.0%
Ba
1.00 · 20.0%
Pt
2.00 · 40.0%
Na
1.00 · 20.0%

Energy & Stability

Energy above hull
2.0605
eV/atom
Formation energy
1.6037
eV/atom
Corrected total energy
-19.8473
eV
Raw total energy
-19.8473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
3.7521
Total magnetisation
3.5454
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Ba3NaPt8 Re3Pt Ba2Pt3 Na

Computed at

2016-08-30 16:35:19

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: agm001435002).

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 agm001435002
data_agm001435002
_cell_length_a     4.88788
_cell_length_b     5.04401
_cell_length_c     4.88788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.50852
_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
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
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