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Hf3B7W

Alexandria ALEX

Alex-ID: agm005995886 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Hf3B7W
Alex-ID
agm005995886
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
227.90
ų
Cell a
3.2975
Å
Cell b
7.6981
Å
Cell c
9.1909
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3B7W
Hf
6.00 · 27.3%
B
14.00 · 63.6%
W
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-0.7813
eV/atom
Corrected total energy
-196.3001
eV
Raw total energy
-196.3001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_38_spg63

Decomposition

BW HfB2

Computed at

2023-08-11 13:14:23.645697

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: agm005995886).

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 agm005995886
data_agm005995886
_cell_length_a     3.29755
_cell_length_b     7.69812
_cell_length_c     9.19092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.36735
_cell_volume       227.89671
_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 0.10887 0.21774 0.44589 1.00000
  Hf2 Hf 0.89113 0.78226 0.55411 1.00000
  Hf3 Hf 0.24937 0.49875 0.75000 1.00000
  Hf4 Hf 0.75063 0.50125 0.25000 1.00000
  Hf5 Hf 0.10887 0.21774 0.05411 1.00000
  Hf6 Hf 0.89113 0.78226 0.94589 1.00000
  B1 B 0.43585 0.87170 0.75000 1.00000
  B2 B 0.56415 0.12830 0.25000 1.00000
  B3 B 0.48478 0.96956 0.41115 1.00000
  B4 B 0.51522 0.03044 0.58885 1.00000
  B5 B 0.51522 0.03044 0.91115 1.00000
  B6 B 0.48478 0.96956 0.08885 1.00000
  B7 B 0.36292 0.72584 0.34985 1.00000
  B8 B 0.63708 0.27416 0.65015 1.00000
  B9 B 0.27171 0.54342 0.46713 1.00000
  B10 B 0.72829 0.45658 0.53287 1.00000
  B11 B 0.72829 0.45658 0.96713 1.00000
  B12 B 0.27171 0.54342 0.03287 1.00000
  B13 B 0.36292 0.72584 0.15015 1.00000
  B14 B 0.63708 0.27416 0.84985 1.00000
  W1 W 0.95264 0.90529 0.25000 1.00000
  W2 W 0.04736 0.09471 0.75000 1.00000
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