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Hf(Pa3C4)2

Alexandria ALEX

Alex-ID: agm072332825 · Space group: P-1 (#2)

Basic Information

Formula
Hf(Pa3C4)2
Alex-ID
agm072332825
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
232.13
ų
Cell a
6.2346
Å
Cell b
6.1704
Å
Cell c
6.3409
Å
α angle
96.72
°
β angle
101.67
°
γ angle
100.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Pa3C4)2
Hf
1.00 · 6.7%
Pa
6.00 · 40.0%
C
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.4189
eV/atom
Corrected total energy
-147.0197
eV
Raw total energy
-147.0197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
8.9837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_172_spg166

Decomposition

PaC C HfC

Computed at

2024-10-05 13:15:09.585513

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: agm072332825).

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 agm072332825
data_agm072332825
_cell_length_a     6.23456
_cell_length_b     6.17036
_cell_length_c     6.34095
_cell_angle_alpha  96.72170
_cell_angle_beta   101.66586
_cell_angle_gamma  100.21286
_cell_volume       232.13170
_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 0.00000 1.00000
  Pa1 Pa 0.14008 0.56590 0.28401 1.00000
  Pa2 Pa 0.28341 0.14287 0.56895 1.00000
  Pa3 Pa 0.57433 0.26705 0.10940 1.00000
  Pa4 Pa 0.85992 0.43410 0.71599 1.00000
  Pa5 Pa 0.71659 0.85713 0.43105 1.00000
  Pa6 Pa 0.42567 0.73295 0.89060 1.00000
  C1 C 0.51550 0.44440 0.40697 1.00000
  C2 C 0.48450 0.55560 0.59303 1.00000
  C3 C 0.93948 0.19663 0.33863 1.00000
  C4 C 0.33602 0.92628 0.22095 1.00000
  C5 C 0.19653 0.35241 0.93397 1.00000
  C6 C 0.06052 0.80337 0.66137 1.00000
  C7 C 0.66398 0.07372 0.77905 1.00000
  C8 C 0.80347 0.64759 0.06603 1.00000
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