Navigation

HEAS Data Platform · Materials Science Database

Y4Hf3Al4

Alexandria ALEX

Alex-ID: agm009864017 · Space group: Cmmm (#65)

Basic Information

Formula
Y4Hf3Al4
Alex-ID
agm009864017
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
254.58
ų
Cell a
17.7711
Å
Cell b
17.7711
Å
Cell c
3.3480
Å
α angle
79.14
°
β angle
79.14
°
γ angle
14.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Hf3Al4
Y
4.00 · 36.4%
Hf
3.00 · 27.3%
Al
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2086
eV/atom
Formation energy
-0.1220
eV/atom
Corrected total energy
-72.0368
eV
Raw total energy
-72.0368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
14.2740
Total magnetisation
1.0042
μB

Additional Information

Prototype ID

A3B4C4_29_spg12

Decomposition

Hf3Al Y2Al YAl

Computed at

2024-05-28 07:45:21.135259

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: agm009864017).

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 agm009864017
data_agm009864017
_cell_length_a     17.77108
_cell_length_b     17.77108
_cell_length_c     3.34801
_cell_angle_alpha  79.14172
_cell_angle_beta   79.14172
_cell_angle_gamma  14.19558
_cell_volume       254.57932
_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
  Y1 Y 0.44956 0.44956 0.60126 1.00000
  Y2 Y 0.55044 0.55044 0.39874 1.00000
  Y3 Y 0.19285 0.19285 0.61397 1.00000
  Y4 Y 0.80715 0.80715 0.38603 1.00000
  Hf1 Hf 0.35969 0.35969 0.78098 1.00000
  Hf2 Hf 0.64031 0.64031 0.21902 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.90033 0.90033 0.19992 1.00000
  Al2 Al 0.72735 0.72735 0.04492 1.00000
  Al3 Al 0.27265 0.27265 0.95508 1.00000
  Al4 Al 0.09967 0.09967 0.80008 1.00000
Get direct link