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BeAlPt4

Alexandria ALEX

Alex-ID: agm003744153 · Space group: P2_1/c (#14)

Basic Information

Formula
BeAlPt4
Alex-ID
agm003744153
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
179.11
ų
Cell a
4.5153
Å
Cell b
5.3846
Å
Cell c
7.3770
Å
α angle
90.00
°
β angle
87.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAlPt4
Be
2.00 · 16.7%
Al
2.00 · 16.7%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1891
eV/atom
Formation energy
-0.5265
eV/atom
Corrected total energy
-69.9652
eV
Raw total energy
-69.9652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
4.2333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1145_spg53

Decomposition

Be5Pt6 AlPt2 AlPt3

Computed at

2022-04-18 06:52:55.592760

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: agm003744153).

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 agm003744153
data_agm003744153
_cell_length_a     4.51528
_cell_length_b     5.38460
_cell_length_c     7.37696
_cell_angle_alpha  90.00000
_cell_angle_beta   87.00139
_cell_angle_gamma  90.00000
_cell_volume       179.11021
_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
  Be1 Be 0.50000 0.00000 0.50000 1.00000
  Be2 Be 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.98778 0.60105 0.18688 1.00000
  Pt2 Pt 0.51222 0.10105 0.81312 1.00000
  Pt3 Pt 0.47461 0.38577 0.33592 1.00000
  Pt4 Pt 0.02539 0.88577 0.66408 1.00000
  Pt5 Pt 0.01222 0.39895 0.81312 1.00000
  Pt6 Pt 0.48778 0.89895 0.18688 1.00000
  Pt7 Pt 0.52539 0.61423 0.66408 1.00000
  Pt8 Pt 0.97461 0.11423 0.33592 1.00000
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