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Eu3HfSb5

Alexandria ALEX

Alex-ID: agm078587366 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Eu3HfSb5
Alex-ID
agm078587366
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
504.62
ų
Cell a
9.5905
Å
Cell b
9.5905
Å
Cell c
6.3350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu3HfSb5
Eu
6.00 · 33.3%
Hf
2.00 · 11.1%
Sb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8051
eV/atom
Corrected total energy
-137.2689
eV
Raw total energy
-137.2689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.8008
Total magnetisation
40.2504
μB

Additional Information

Prototype ID

AB3C5_127_spg193

Decomposition

Eu3HfSb5

Computed at

2025-01-10 03:27:15

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: agm078587366).

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 agm078587366
data_agm078587366
_cell_length_a     9.59051
_cell_length_b     9.59051
_cell_length_c     6.33503
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       504.61782
_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
  Eu1 Eu 0.00000 0.38500 0.75000 1.00000
  Eu2 Eu 0.00000 0.61500 0.25000 1.00000
  Eu3 Eu 0.61500 0.00000 0.25000 1.00000
  Eu4 Eu 0.38500 0.00000 0.75000 1.00000
  Eu5 Eu 0.61500 0.61500 0.75000 1.00000
  Eu6 Eu 0.38500 0.38500 0.25000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.25815 0.25000 1.00000
  Sb2 Sb 0.00000 0.74185 0.75000 1.00000
  Sb3 Sb 0.74185 0.00000 0.75000 1.00000
  Sb4 Sb 0.25815 0.00000 0.25000 1.00000
  Sb5 Sb 0.74185 0.74185 0.25000 1.00000
  Sb6 Sb 0.25815 0.25815 0.75000 1.00000
  Sb7 Sb 0.33333 0.66667 0.50000 1.00000
  Sb8 Sb 0.66667 0.33333 0.50000 1.00000
  Sb9 Sb 0.66667 0.33333 0.00000 1.00000
  Sb10 Sb 0.33333 0.66667 0.00000 1.00000
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