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HEAS Data Platform · Materials Science Database

Hf10Al20Fe9

Alexandria ALEX

Alex-ID: agm009757004 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Hf10Al20Fe9
Alex-ID
agm009757004
Elements
3
Sites
78
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
1,229.60
ų
Cell a
12.0728
Å
Cell b
12.0728
Å
Cell c
8.4362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf10Al20Fe9
Hf
20.00 · 25.6%
Al
40.00 · 51.3%
Fe
18.00 · 23.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4463
eV/atom
Corrected total energy
-536.0300
eV
Raw total energy
-536.0300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
42.2531
Total magnetisation
3.0837
μB

Additional Information

Prototype ID

A9B10C20_1_spg129

Decomposition

Hf10Al20Fe9

Computed at

2024-06-24 11:54:09.984131

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: agm009757004).

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 agm009757004
data_agm009757004
_cell_length_a     12.07281
_cell_length_b     12.07281
_cell_length_c     8.43620
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1229.59830
_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 0.79659 0.29659 0.72945 1.00000
  Hf2 Hf 0.00000 0.50000 0.63666 1.00000
  Hf3 Hf 0.27705 0.50000 0.23062 1.00000
  Hf4 Hf 0.70341 0.20341 0.27055 1.00000
  Hf5 Hf 0.79659 0.70341 0.72945 1.00000
  Hf6 Hf 0.50000 0.00000 0.84467 1.00000
  Hf7 Hf 0.22295 0.00000 0.76938 1.00000
  Hf8 Hf 0.77705 0.00000 0.76938 1.00000
  Hf9 Hf 0.70341 0.79659 0.27055 1.00000
  Hf10 Hf 0.50000 0.00000 0.36334 1.00000
  Hf11 Hf 0.29659 0.79659 0.27055 1.00000
  Hf12 Hf 0.20341 0.70341 0.72945 1.00000
  Hf13 Hf 0.50000 0.72295 0.76938 1.00000
  Hf14 Hf 0.00000 0.77705 0.23062 1.00000
  Hf15 Hf 0.29659 0.20341 0.27055 1.00000
  Hf16 Hf 0.00000 0.22295 0.23062 1.00000
  Hf17 Hf 0.20341 0.29659 0.72945 1.00000
  Hf18 Hf 0.00000 0.50000 0.15533 1.00000
  Hf19 Hf 0.72295 0.50000 0.23062 1.00000
  Hf20 Hf 0.50000 0.27705 0.76938 1.00000
  Al1 Al 0.12441 0.12441 0.50000 1.00000
  Al2 Al 0.62441 0.37559 0.50000 1.00000
  Al3 Al 0.50000 0.61205 0.23992 1.00000
  Al4 Al 0.50000 0.16922 0.09352 1.00000
  Al5 Al 0.00000 0.11205 0.76008 1.00000
  Al6 Al 0.16922 0.50000 0.90648 1.00000
  Al7 Al 0.33078 0.00000 0.09352 1.00000
  Al8 Al 0.62441 0.62441 0.50000 1.00000
  Al9 Al 0.88795 0.00000 0.23992 1.00000
  Al10 Al 0.86827 0.36827 0.40983 1.00000
  Al11 Al 0.12441 0.87559 0.50000 1.00000
  Al12 Al 0.36827 0.86827 0.59017 1.00000
  Al13 Al 0.83078 0.50000 0.90648 1.00000
  Al14 Al 0.63173 0.13173 0.59017 1.00000
  Al15 Al 0.87559 0.87559 0.50000 1.00000
  Al16 Al 0.50000 0.83078 0.09352 1.00000
  Al17 Al 0.64584 0.35416 0.00000 1.00000
  Al18 Al 0.00000 0.33078 0.90648 1.00000
  Al19 Al 0.11205 0.00000 0.23992 1.00000
  Al20 Al 0.63173 0.86827 0.59017 1.00000
  Al21 Al 0.87559 0.12441 0.50000 1.00000
  Al22 Al 0.64584 0.64584 0.00000 1.00000
  Al23 Al 0.35416 0.64584 0.00000 1.00000
  Al24 Al 0.37559 0.62441 0.50000 1.00000
  Al25 Al 0.61205 0.50000 0.76008 1.00000
  Al26 Al 0.00000 0.88795 0.76008 1.00000
  Al27 Al 0.13173 0.63173 0.40983 1.00000
  Al28 Al 0.37559 0.37559 0.50000 1.00000
  Al29 Al 0.86827 0.63173 0.40983 1.00000
  Al30 Al 0.66922 0.00000 0.09352 1.00000
  Al31 Al 0.13173 0.36827 0.40983 1.00000
  Al32 Al 0.00000 0.66922 0.90648 1.00000
  Al33 Al 0.14584 0.85416 0.00000 1.00000
  Al34 Al 0.14584 0.14584 0.00000 1.00000
  Al35 Al 0.38795 0.50000 0.76008 1.00000
  Al36 Al 0.50000 0.38795 0.23992 1.00000
  Al37 Al 0.85416 0.85416 0.00000 1.00000
  Al38 Al 0.85416 0.14584 0.00000 1.00000
  Al39 Al 0.36827 0.13173 0.59017 1.00000
  Al40 Al 0.35416 0.35416 0.00000 1.00000
  Fe1 Fe 0.50000 0.77739 0.40068 1.00000
  Fe2 Fe 0.72261 0.00000 0.40068 1.00000
  Fe3 Fe 0.83523 0.66477 0.09481 1.00000
  Fe4 Fe 0.77739 0.50000 0.59932 1.00000
  Fe5 Fe 0.16477 0.66477 0.09481 1.00000
  Fe6 Fe 0.16477 0.33523 0.09481 1.00000
  Fe7 Fe 0.66477 0.16477 0.90519 1.00000
  Fe8 Fe 0.66477 0.83523 0.90519 1.00000
  Fe9 Fe 0.00000 0.27739 0.59932 1.00000
  Fe10 Fe 0.83523 0.33523 0.09481 1.00000
  Fe11 Fe 0.33523 0.83523 0.90519 1.00000
  Fe12 Fe 0.50000 0.22261 0.40068 1.00000
  Fe13 Fe 0.50000 0.50000 0.00000 1.00000
  Fe14 Fe 0.33523 0.16477 0.90519 1.00000
  Fe15 Fe 0.22261 0.50000 0.59932 1.00000
  Fe16 Fe 0.00000 0.00000 0.00000 1.00000
  Fe17 Fe 0.27739 0.00000 0.40068 1.00000
  Fe18 Fe 0.00000 0.72261 0.59932 1.00000
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