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Hf4AlSe

Alexandria ALEX

Alex-ID: agm003753170 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Hf4AlSe
Alex-ID
agm003753170
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
262.18
ų
Cell a
4.9077
Å
Cell b
5.6371
Å
Cell c
9.7893
Å
α angle
90.00
°
β angle
104.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4AlSe
Hf
8.00 · 66.7%
Al
2.00 · 16.7%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2744
eV/atom
Formation energy
-0.2790
eV/atom
Corrected total energy
-97.4475
eV
Raw total energy
-97.4475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
10.5731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1137_spg36

Decomposition

Hf3Al Hf2Se HfAl

Computed at

2022-04-18 06:21:37.857762

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: agm003753170).

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 agm003753170
data_agm003753170
_cell_length_a     4.90771
_cell_length_b     5.63711
_cell_length_c     9.78928
_cell_angle_alpha  90.00000
_cell_angle_beta   104.51701
_cell_angle_gamma  90.00000
_cell_volume       262.17651
_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 0.87523 0.32208 0.75046 1.00000
  Hf2 Hf 0.12477 0.82208 0.24954 1.00000
  Hf3 Hf 0.43474 0.82234 0.86948 1.00000
  Hf4 Hf 0.56526 0.32234 0.13052 1.00000
  Hf5 Hf 0.70537 0.57323 0.41073 1.00000
  Hf6 Hf 0.29463 0.07323 0.58927 1.00000
  Hf7 Hf 0.70538 0.07125 0.41076 1.00000
  Hf8 Hf 0.29462 0.57125 0.58924 1.00000
  Al1 Al 0.84627 0.82215 0.69254 1.00000
  Al2 Al 0.15373 0.32215 0.30746 1.00000
  Se1 Se 0.57460 0.82236 0.14921 1.00000
  Se2 Se 0.42540 0.32236 0.85079 1.00000
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