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Hf2Be2Pd

Alexandria ALEX

Alex-ID: agm033126085 · Space group: Immm (#71)

Basic Information

Formula
Hf2Be2Pd
Alex-ID
agm033126085
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
74.76
ų
Cell a
5.2106
Å
Cell b
5.2106
Å
Cell c
5.2106
Å
α angle
142.30
°
β angle
118.01
°
γ angle
74.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Be2Pd
Hf
2.00 · 40.0%
Be
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.3978
eV/atom
Corrected total energy
-34.5414
eV
Raw total energy
-34.5414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
3.8354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Hf2Be2Pd

Computed at

2024-11-03 11:11:02.100885

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: agm033126085).

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 agm033126085
data_agm033126085
_cell_length_a     5.21061
_cell_length_b     5.21061
_cell_length_c     5.21061
_cell_angle_alpha  142.29605
_cell_angle_beta   118.00565
_cell_angle_gamma  74.88602
_cell_volume       74.76495
_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
  Hf1 Hf 0.21970 0.71970 0.50000 1.00000
  Hf2 Hf 0.78030 0.28030 0.50000 1.00000
  Be1 Be 0.19811 0.00000 0.19811 1.00000
  Be2 Be 0.80189 0.00000 0.80189 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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