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Hf4BiIr

Alexandria ALEX

Alex-ID: agm003746037 · Space group: C2/c (#15)

Basic Information

Formula
Hf4BiIr
Alex-ID
agm003746037
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
262.26
ų
Cell a
5.6001
Å
Cell b
8.1111
Å
Cell c
7.3793
Å
α angle
114.29
°
β angle
100.32
°
γ angle
111.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4BiIr
Hf
8.00 · 66.7%
Bi
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-0.3463
eV/atom
Corrected total energy
-109.2673
eV
Raw total energy
-109.2673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
12.8591
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Hf6Bi2Ir Hf2Ir

Computed at

2022-04-18 13:22:30.036336

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: agm003746037).

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 agm003746037
data_agm003746037
_cell_length_a     5.60015
_cell_length_b     8.11109
_cell_length_c     7.37927
_cell_angle_alpha  114.28557
_cell_angle_beta   100.31967
_cell_angle_gamma  111.37537
_cell_volume       262.26457
_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 0.04319 0.18034 0.80812 1.00000
  Hf2 Hf 0.77084 0.71302 0.62241 1.00000
  Hf3 Hf 0.26493 0.62778 0.80812 1.00000
  Hf4 Hf 0.35157 0.90939 0.62241 1.00000
  Hf5 Hf 0.64843 0.09061 0.37759 1.00000
  Hf6 Hf 0.73507 0.37222 0.19188 1.00000
  Hf7 Hf 0.22916 0.28698 0.37759 1.00000
  Hf8 Hf 0.95681 0.81966 0.19188 1.00000
  Bi1 Bi 0.35738 0.60738 0.21475 1.00000
  Bi2 Bi 0.64262 0.39262 0.78525 1.00000
  Ir1 Ir 0.25615 0.00615 0.01230 1.00000
  Ir2 Ir 0.74385 0.99385 0.98770 1.00000
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