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Ca4HfPa3P8

Alexandria ALEX

Alex-ID: agm004736745 · Space group: R-3m (#166)

Basic Information

Formula
Ca4HfPa3P8
Alex-ID
agm004736745
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
365.64
ų
Cell a
7.9892
Å
Cell b
8.0644
Å
Cell c
7.9890
Å
α angle
119.69
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4HfPa3P8
Ca
4.00 · 25.0%
Hf
1.00 · 6.3%
Pa
3.00 · 18.8%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-1.2503
eV/atom
Corrected total energy
-109.7420
eV
Raw total energy
-109.7420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2470
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ca2Hf3PaP6 Ca2PaP3 PaP

Computed at

2023-02-12 03:22:45.672826

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: agm004736745).

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 agm004736745
data_agm004736745
_cell_length_a     7.98920
_cell_length_b     8.06445
_cell_length_c     7.98905
_cell_angle_alpha  119.69254
_cell_angle_beta   120.00066
_cell_angle_gamma  90.00000
_cell_volume       365.64231
_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
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  P1 P 0.23848 0.72668 0.98820 1.00000
  P2 P 0.23848 0.72669 0.47697 1.00000
  P3 P 0.25542 0.26625 0.51084 1.00000
  P4 P 0.74972 0.72668 0.98820 1.00000
  P5 P 0.25028 0.27332 0.01180 1.00000
  P6 P 0.74458 0.73375 0.48916 1.00000
  P7 P 0.76152 0.27331 0.52303 1.00000
  P8 P 0.76152 0.27332 0.01180 1.00000
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