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Hf3U5(As3Pd4)4

Alexandria ALEX

Alex-ID: agm017882925 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Hf3U5(As3Pd4)4
Alex-ID
agm017882925
Elements
4
Sites
36
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
643.27
ų
Cell a
13.6937
Å
Cell b
13.6937
Å
Cell c
3.9611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3U5(As3Pd4)4
Hf
3.00 · 8.3%
U
5.00 · 13.9%
As
12.00 · 33.3%
Pd
16.00 · 44.4%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.6437
eV/atom
Corrected total energy
-248.3528
eV
Raw total energy
-248.3528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
42.8773
Total magnetisation
9.0946
μB

Additional Information

Prototype ID

A3B5C12D16_0_spg189

Decomposition

HfAsPd5 UAs2Pd As2Pd HfPd3

Computed at

2025-03-02 07:22:36

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: agm017882925).

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 agm017882925
data_agm017882925
_cell_length_a     13.69372
_cell_length_b     13.69372
_cell_length_c     3.96112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       643.26696
_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 0.45358 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.45358 0.50000 1.00000
  Hf3 Hf 0.54642 0.54642 0.50000 1.00000
  U1 U 0.81803 0.00000 0.00000 1.00000
  U2 U 0.00000 0.81803 0.00000 1.00000
  U3 U 0.18197 0.18197 0.00000 1.00000
  U4 U 0.33333 0.66667 0.50000 1.00000
  U5 U 0.66667 0.33333 0.50000 1.00000
  As1 As 0.17577 0.00000 0.50000 1.00000
  As2 As 0.00000 0.17577 0.50000 1.00000
  As3 As 0.82423 0.82423 0.50000 1.00000
  As4 As 0.49963 0.67190 0.00000 1.00000
  As5 As 0.32810 0.82773 0.00000 1.00000
  As6 As 0.17227 0.50037 0.00000 1.00000
  As7 As 0.50037 0.17227 0.00000 1.00000
  As8 As 0.67190 0.49963 0.00000 1.00000
  As9 As 0.82773 0.32810 0.00000 1.00000
  As10 As 0.65681 0.00000 0.50000 1.00000
  As11 As 0.00000 0.65681 0.50000 1.00000
  As12 As 0.34319 0.34319 0.50000 1.00000
  Pd1 Pd 0.29187 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.29187 0.00000 1.00000
  Pd3 Pd 0.70813 0.70813 0.00000 1.00000
  Pd4 Pd 0.62117 0.79495 0.50000 1.00000
  Pd5 Pd 0.20505 0.82622 0.50000 1.00000
  Pd6 Pd 0.17378 0.37883 0.50000 1.00000
  Pd7 Pd 0.37883 0.17378 0.50000 1.00000
  Pd8 Pd 0.79495 0.62117 0.50000 1.00000
  Pd9 Pd 0.82622 0.20505 0.50000 1.00000
  Pd10 Pd 0.53058 0.88070 0.00000 1.00000
  Pd11 Pd 0.11930 0.64988 0.00000 1.00000
  Pd12 Pd 0.35012 0.46942 0.00000 1.00000
  Pd13 Pd 0.46942 0.35012 0.00000 1.00000
  Pd14 Pd 0.88070 0.53058 0.00000 1.00000
  Pd15 Pd 0.64988 0.11930 0.00000 1.00000
  Pd16 Pd 0.00000 0.00000 0.50000 1.00000
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