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HfTi4Bi

Alexandria ALEX

Alex-ID: agm003733586 · Space group: Fmmm (#69)

Basic Information

Formula
HfTi4Bi
Alex-ID
agm003733586
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
233.64
ų
Cell a
5.0755
Å
Cell b
5.0751
Å
Cell c
9.7988
Å
α angle
105.79
°
β angle
105.79
°
γ angle
87.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi4Bi
Hf
2.00 · 16.7%
Ti
8.00 · 66.7%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.0256
eV/atom
Corrected total energy
-91.1354
eV
Raw total energy
-91.1354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
13.2032
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC4_1113_spg74

Decomposition

HfTi3Bi Ti

Computed at

2022-04-19 07:19:36.378965

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: agm003733586).

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 agm003733586
data_agm003733586
_cell_length_a     5.07554
_cell_length_b     5.07512
_cell_length_c     9.79877
_cell_angle_alpha  105.79139
_cell_angle_beta   105.79202
_cell_angle_gamma  87.10691
_cell_volume       233.63704
_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 0.78160 0.78146 0.00000 1.00000
  Hf2 Hf 0.21840 0.21854 1.00000 1.00000
  Ti1 Ti 0.63547 0.20156 0.83651 1.00000
  Ti2 Ti 0.79827 0.36439 0.16348 1.00000
  Ti3 Ti 0.36453 0.79844 0.16349 1.00000
  Ti4 Ti 0.20173 0.63561 0.83652 1.00000
  Ti5 Ti 0.07910 0.07914 0.67247 1.00000
  Ti6 Ti 0.40609 0.40615 0.32743 1.00000
  Ti7 Ti 0.92090 0.92086 0.32753 1.00000
  Ti8 Ti 0.59391 0.59385 0.67257 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
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