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Hf2BePt

Alexandria ALEX

Alex-ID: agm002803233 · Space group: I-42d (#122)

Basic Information

Formula
Hf2BePt
Alex-ID
agm002803233
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
154.35
ų
Cell a
4.1557
Å
Cell b
4.1557
Å
Cell c
9.4081
Å
α angle
77.24
°
β angle
77.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2BePt
Be
2.00 · 25.0%
Hf
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9250
eV/atom
Formation energy
0.2319
eV/atom
Corrected total energy
-57.5868
eV
Raw total energy
-57.5868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
6.9147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Hf2Pt Hf2Be2Pt

Computed at

2017-01-24 19:37:50

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: agm002803233).

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 agm002803233
data_agm002803233
_cell_length_a     4.15569
_cell_length_b     4.15569
_cell_length_c     9.40808
_cell_angle_alpha  77.24061
_cell_angle_beta   77.24061
_cell_angle_gamma  90.00000
_cell_volume       154.34659
_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 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Hf1 Hf 0.61658 0.12500 0.25000 1.00000
  Hf2 Hf 0.13342 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.38342 0.75000 1.00000
  Hf4 Hf 0.87500 0.86658 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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