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Hf12Pa4C

Alexandria ALEX

Alex-ID: agm099514844 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf12Pa4C
Alex-ID
agm099514844
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
380.16
ų
Cell a
9.1569
Å
Cell b
9.1569
Å
Cell c
4.5339
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf12Pa4C
Hf
12.00 · 70.6%
Pa
4.00 · 23.5%
C
1.00 · 5.9%

Energy & Stability

Energy above hull
0.2021
eV/atom
Formation energy
0.0797
eV/atom
Corrected total energy
-165.3055
eV
Raw total energy
-165.3055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
24.3331
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Hf2C Hf Pa

Computed at

2025-04-13 08:33:30

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: agm099514844).

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 agm099514844
data_agm099514844
_cell_length_a     9.15693
_cell_length_b     9.15693
_cell_length_c     4.53390
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.16496
_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 0.75502 0.50000 1.00000
  Hf2 Hf 0.50000 0.75393 0.50000 1.00000
  Hf3 Hf 0.00000 0.24498 0.50000 1.00000
  Hf4 Hf 0.50000 0.24607 0.50000 1.00000
  Hf5 Hf 0.75502 0.00000 0.50000 1.00000
  Hf6 Hf 0.24498 0.00000 0.50000 1.00000
  Hf7 Hf 0.75393 0.50000 0.50000 1.00000
  Hf8 Hf 0.24607 0.50000 0.50000 1.00000
  Hf9 Hf 0.00000 0.00000 0.00000 1.00000
  Hf10 Hf 0.50000 0.00000 0.00000 1.00000
  Hf11 Hf 0.00000 0.50000 0.00000 1.00000
  Hf12 Hf 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.74442 0.74442 0.00000 1.00000
  Pa2 Pa 0.25558 0.74442 0.00000 1.00000
  Pa3 Pa 0.74442 0.25558 0.00000 1.00000
  Pa4 Pa 0.25558 0.25558 0.00000 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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