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BeNi2Pt3

Alexandria ALEX

Alex-ID: agm040665444 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BeNi2Pt3
Alex-ID
agm040665444
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
77.16
ų
Cell a
2.7353
Å
Cell b
2.7353
Å
Cell c
10.3135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNi2Pt3
Be
1.00 · 16.7%
Ni
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.2965
eV/atom
Corrected total energy
-35.3370
eV
Raw total energy
-35.3370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
6.4881
Total magnetisation
2.0676
μB

Additional Information

Prototype ID

AB2C3_1667_spg25

Decomposition

Be3Pt5 Ni3Pt NiPt

Computed at

2025-03-10 15:25:05

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: agm040665444).

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 agm040665444
data_agm040665444
_cell_length_a     2.73530
_cell_length_b     2.73530
_cell_length_c     10.31347
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       77.16420
_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 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.82644 1.00000
  Ni2 Ni 0.50000 0.50000 0.17356 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.64388 1.00000
  Pt3 Pt 0.00000 0.00000 0.35612 1.00000
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