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Hf20(FeSb3)3

Alexandria ALEX

Alex-ID: agm005271306 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
Hf20(FeSb3)3
Alex-ID
agm005271306
Elements
3
Sites
32
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
667.85
ų
Cell a
5.5512
Å
Cell b
8.2370
Å
Cell c
15.5128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf20(FeSb3)3
Hf
20.00 · 62.5%
Fe
3.00 · 9.4%
Sb
9.00 · 28.1%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.4422
eV/atom
Corrected total energy
-275.7082
eV
Raw total energy
-275.7082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
29.7897
Total magnetisation
1.9250
μB

Additional Information

Prototype ID

A3B9C20_5_spg21

Decomposition

Hf6FeSb2 HfFe2 HfSb

Computed at

2024-10-04 09:55:10

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: agm005271306).

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 agm005271306
data_agm005271306
_cell_length_a     5.55122
_cell_length_b     8.23702
_cell_length_c     15.51281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.69221
_cell_volume       667.84667
_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 0.43587 0.87156 0.36568 1.00000
  Hf2 Hf 0.91766 0.85915 0.85387 1.00000
  Hf3 Hf 0.05851 0.14085 0.14613 1.00000
  Hf4 Hf 0.56431 0.12844 0.63432 1.00000
  Hf5 Hf 0.65481 0.28985 0.07131 1.00000
  Hf6 Hf 0.13470 0.26918 0.56369 1.00000
  Hf7 Hf 0.86552 0.73082 0.43631 1.00000
  Hf8 Hf 0.36496 0.71015 0.92869 1.00000
  Hf9 Hf 0.84519 0.71015 0.07131 1.00000
  Hf10 Hf 0.36530 0.73082 0.56369 1.00000
  Hf11 Hf 0.63448 0.26918 0.43631 1.00000
  Hf12 Hf 0.13504 0.28985 0.92869 1.00000
  Hf13 Hf 0.06413 0.12844 0.36568 1.00000
  Hf14 Hf 0.58234 0.14085 0.85387 1.00000
  Hf15 Hf 0.44149 0.85915 0.14613 1.00000
  Hf16 Hf 0.93569 0.87156 0.63432 1.00000
  Hf17 Hf 0.50178 0.50382 0.24874 1.00000
  Hf18 Hf 0.99795 0.49618 0.75126 1.00000
  Hf19 Hf 0.99822 0.49618 0.24874 1.00000
  Hf20 Hf 0.50205 0.50382 0.75126 1.00000
  Fe1 Fe 0.75000 0.00000 0.50000 1.00000
  Fe2 Fe 0.75000 0.00000 0.00000 1.00000
  Fe3 Fe 0.25000 0.00000 0.50000 1.00000
  Sb1 Sb 0.92035 0.82880 0.25098 1.00000
  Sb2 Sb 0.40845 0.82880 0.74902 1.00000
  Sb3 Sb 0.57965 0.17120 0.25098 1.00000
  Sb4 Sb 0.09155 0.17120 0.74902 1.00000
  Sb5 Sb 0.25000 0.50000 0.08471 1.00000
  Sb6 Sb 0.75000 0.50000 0.58645 1.00000
  Sb7 Sb 0.25000 0.50000 0.41355 1.00000
  Sb8 Sb 0.75000 0.50000 0.91529 1.00000
  Sb9 Sb 0.25000 0.00000 0.00000 1.00000
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