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Hf3CrPd12

Alexandria ALEX

Alex-ID: agm044166752 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf3CrPd12
Alex-ID
agm044166752
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
254.18
ų
Cell a
3.9964
Å
Cell b
3.9964
Å
Cell c
15.9150
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3CrPd12
Hf
3.00 · 18.8%
Cr
1.00 · 6.3%
Pd
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6871
eV/atom
Corrected total energy
-112.7906
eV
Raw total energy
-112.7906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6825
Total magnetisation
3.1551
μB

Additional Information

Prototype ID

AB3C12_228_spg47

Decomposition

Hf3CrPd12

Computed at

2025-03-11 03:29:58

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: agm044166752).

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 agm044166752
data_agm044166752
_cell_length_a     3.99641
_cell_length_b     3.99641
_cell_length_c     15.91502
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.18378
_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 0.00000 0.00000 0.24393 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.00000 0.00000 0.75607 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.24923 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.50000 0.50000 0.75077 1.00000
  Pd5 Pd 0.50000 0.00000 0.12364 1.00000
  Pd6 Pd 0.50000 0.00000 0.37455 1.00000
  Pd7 Pd 0.50000 0.00000 0.62545 1.00000
  Pd8 Pd 0.50000 0.00000 0.87636 1.00000
  Pd9 Pd 0.00000 0.50000 0.12364 1.00000
  Pd10 Pd 0.00000 0.50000 0.37455 1.00000
  Pd11 Pd 0.00000 0.50000 0.62545 1.00000
  Pd12 Pd 0.00000 0.50000 0.87636 1.00000
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