Navigation

HEAS Data Platform · Materials Science Database

HfPaIn

Alexandria ALEX

Alex-ID: agm005684208 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
HfPaIn
Alex-ID
agm005684208
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
304.07
ų
Cell a
4.9232
Å
Cell b
8.2354
Å
Cell c
8.2354
Å
α angle
84.87
°
β angle
72.61
°
γ angle
72.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfPaIn
Hf
4.00 · 33.3%
Pa
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4705
eV/atom
Formation energy
0.3645
eV/atom
Corrected total energy
-84.5130
eV
Raw total energy
-84.5130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
21.0937
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_753_spg139

Decomposition

Pa7In PaIn3 Hf2In

Computed at

2023-06-17 16:49:15.102349

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: agm005684208).

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 agm005684208
data_agm005684208
_cell_length_a     4.92321
_cell_length_b     8.23540
_cell_length_c     8.23540
_cell_angle_alpha  84.87412
_cell_angle_beta   72.60814
_cell_angle_gamma  72.60813
_cell_volume       304.06927
_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 0.17901 0.64197 1.00000 1.00000
  Hf2 Hf 0.82099 0.35803 0.00000 1.00000
  Hf3 Hf 0.82099 0.00000 0.35803 1.00000
  Hf4 Hf 0.17901 1.00000 0.64197 1.00000
  Pa1 Pa 0.62542 0.37458 0.37458 1.00000
  Pa2 Pa 0.37458 0.62542 0.62542 1.00000
  Pa3 Pa 1.00000 0.37458 0.62542 1.00000
  Pa4 Pa 0.00000 0.62542 0.37458 1.00000
  In1 In 0.30291 0.19709 0.19709 1.00000
  In2 In 0.69709 0.80291 0.80291 1.00000
  In3 In 0.50000 0.19709 0.80291 1.00000
  In4 In 0.50000 0.80291 0.19709 1.00000
Get direct link