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CeHfPa14

Alexandria ALEX

Alex-ID: agm005803596 · Space group: P4/mmm (#123)

Basic Information

Formula
CeHfPa14
Alex-ID
agm005803596
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
401.24
ų
Cell a
6.4972
Å
Cell b
6.4972
Å
Cell c
9.5049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHfPa14
Ce
1.00 · 6.3%
Hf
1.00 · 6.3%
Pa
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
0.0299
eV/atom
Corrected total energy
-148.3901
eV
Raw total energy
-148.3901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2378
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Ce Hf Pa

Computed at

2023-07-18 17:34:39.721526

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: agm005803596).

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 agm005803596
data_agm005803596
_cell_length_a     6.49724
_cell_length_b     6.49724
_cell_length_c     9.50494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99790
_cell_volume       401.24288
_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
  Ce1 Ce 0.87487 0.12513 0.00000 1.00000
  Hf1 Hf 0.37541 0.62459 0.00000 1.00000
  Pa1 Pa 0.37488 0.62512 0.50000 1.00000
  Pa2 Pa 0.87499 0.12501 0.50000 1.00000
  Pa3 Pa 0.87522 0.62508 0.00000 1.00000
  Pa4 Pa 0.87500 0.62515 0.50000 1.00000
  Pa5 Pa 0.37492 0.12478 0.00000 1.00000
  Pa6 Pa 0.37485 0.12500 0.50000 1.00000
  Pa7 Pa 0.62180 0.87188 0.75167 1.00000
  Pa8 Pa 0.62180 0.87188 0.24833 1.00000
  Pa9 Pa 0.12812 0.37820 0.75167 1.00000
  Pa10 Pa 0.12812 0.37820 0.24833 1.00000
  Pa11 Pa 0.12817 0.87183 0.75180 1.00000
  Pa12 Pa 0.12817 0.87183 0.24820 1.00000
  Pa13 Pa 0.62185 0.37815 0.75158 1.00000
  Pa14 Pa 0.62185 0.37815 0.24842 1.00000
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