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Ba8NaAg2Pt

Alexandria ALEX

Alex-ID: agm004909151 · Space group: P2/m (#10)

Basic Information

Formula
Ba8NaAg2Pt
Alex-ID
agm004909151
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
633.33
ų
Cell a
8.1066
Å
Cell b
7.8226
Å
Cell c
9.9887
Å
α angle
89.85
°
β angle
89.93
°
γ angle
89.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8NaAg2Pt
Ba
8.00 · 66.7%
Na
1.00 · 8.3%
Ag
2.00 · 16.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
-0.1810
eV/atom
Corrected total energy
-30.6638
eV
Raw total energy
-30.6638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Ba2NaAg2 Ba6Pt

Computed at

2023-01-01 22:23:03.382172

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: agm004909151).

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 agm004909151
data_agm004909151
_cell_length_a     8.10657
_cell_length_b     7.82258
_cell_length_c     9.98868
_cell_angle_alpha  89.85012
_cell_angle_beta   89.93209
_cell_angle_gamma  89.01671
_cell_volume       633.32877
_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
  Ba1 Ba 0.16383 0.75500 0.21754 1.00000
  Ba2 Ba 0.68335 0.75774 0.99953 1.00000
  Ba3 Ba 0.83479 0.24392 0.21699 1.00000
  Ba4 Ba 0.83617 0.24500 0.78246 1.00000
  Ba5 Ba 0.31665 0.24226 0.00047 1.00000
  Ba6 Ba 0.16521 0.75608 0.78301 1.00000
  Ba7 Ba 0.63551 0.73080 0.49925 1.00000
  Ba8 Ba 0.36449 0.26920 0.50075 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50030 0.50005 0.76374 1.00000
  Ag2 Ag 0.49970 0.49995 0.23626 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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