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HfBeCr

Alexandria ALEX

Alex-ID: agm005697697 · Space group: Imma (#74)

Basic Information

Formula
HfBeCr
Alex-ID
agm005697697
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
82.91
ų
Cell a
5.0098
Å
Cell b
4.9241
Å
Cell c
4.9241
Å
α angle
56.79
°
β angle
59.42
°
γ angle
59.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfBeCr
Hf
2.00 · 33.3%
Be
2.00 · 33.3%
Cr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-0.0625
eV/atom
Corrected total energy
-46.9813
eV
Raw total energy
-46.9813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0413
eV
DOS at Fermi level
4.1886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1865_spg46

Decomposition

HfBe5 Hf HfCr2

Computed at

2023-06-16 21:57:14.119215

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: agm005697697).

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 agm005697697
data_agm005697697
_cell_length_a     5.00975
_cell_length_b     4.92415
_cell_length_c     4.92415
_cell_angle_alpha  56.78521
_cell_angle_beta   59.42324
_cell_angle_gamma  59.42324
_cell_volume       82.91316
_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 0.86668 0.38332 0.38332 1.00000
  Hf2 Hf 0.13332 0.61668 0.61668 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
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