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Ba2BeAsPt6

Alexandria ALEX

Alex-ID: agm004926348 · Space group: C2/m (#12)

Basic Information

Formula
Ba2BeAsPt6
Alex-ID
agm004926348
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.47
ų
Cell a
6.6843
Å
Cell b
6.8594
Å
Cell c
6.6944
Å
α angle
69.79
°
β angle
51.62
°
γ angle
91.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2BeAsPt6
Ba
2.00 · 20.0%
Be
1.00 · 10.0%
As
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
-0.5765
eV/atom
Corrected total energy
-54.5140
eV
Raw total energy
-54.5140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_455_spg166

Decomposition

Ba2Pt7 BaAsPt Be5Pt6 BaPt5

Computed at

2022-07-21 11:41:08.374710

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: agm004926348).

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 agm004926348
data_agm004926348
_cell_length_a     6.68435
_cell_length_b     6.85937
_cell_length_c     6.69443
_cell_angle_alpha  69.78847
_cell_angle_beta   51.62034
_cell_angle_gamma  91.44958
_cell_volume       213.46666
_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 0.74289 0.30737 0.43618 1.00000
  Ba2 Ba 0.25711 0.69264 0.56382 1.00000
  Be1 Be 1.00000 1.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.19973 0.21358 0.51225 1.00000
  Pt2 Pt 0.75679 0.86010 0.89598 1.00000
  Pt3 Pt 0.27344 0.78618 0.01467 1.00000
  Pt4 Pt 0.72656 0.21382 0.98533 1.00000
  Pt5 Pt 0.24320 0.13990 0.10402 1.00000
  Pt6 Pt 0.80027 0.78642 0.48775 1.00000
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