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Hf3(BeSi)2

Alexandria ALEX

Alex-ID: agm011753672 · Space group: Immm (#71)

Basic Information

Formula
Hf3(BeSi)2
Alex-ID
agm011753672
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
107.73
ų
Cell a
8.4493
Å
Cell b
8.4493
Å
Cell c
8.4493
Å
α angle
155.21
°
β angle
154.76
°
γ angle
35.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(BeSi)2
Hf
3.00 · 42.9%
Be
2.00 · 28.6%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6814
eV/atom
Corrected total energy
-52.9287
eV
Raw total energy
-52.9287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
2.6201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Hf3(BeSi)2

Computed at

2024-12-30 22:29:52

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: agm011753672).

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 agm011753672
data_agm011753672
_cell_length_a     8.44932
_cell_length_b     8.44932
_cell_length_c     8.44932
_cell_angle_alpha  155.21253
_cell_angle_beta   154.75505
_cell_angle_gamma  35.67265
_cell_volume       107.72665
_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 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.68744 0.18744 0.50000 1.00000
  Hf3 Hf 0.31256 0.81256 0.50000 1.00000
  Be1 Be 0.06258 0.06258 0.00000 1.00000
  Be2 Be 0.93742 0.93742 0.00000 1.00000
  Si1 Si 0.13824 0.63824 0.50000 1.00000
  Si2 Si 0.86176 0.36176 0.50000 1.00000
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