Navigation

HEAS Data Platform · Materials Science Database

La3Hf2PaP6

Alexandria ALEX

Alex-ID: agm004652147 · Space group: C2/m (#12)

Basic Information

Formula
La3Hf2PaP6
Alex-ID
agm004652147
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.83
ų
Cell a
6.8850
Å
Cell b
6.8850
Å
Cell c
7.0581
Å
α angle
99.37
°
β angle
99.37
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Hf2PaP6
La
3.00 · 25.0%
Hf
2.00 · 16.7%
Pa
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-1.4206
eV/atom
Corrected total energy
-93.6947
eV
Raw total energy
-93.6947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
7.3411
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

HfPaP2 La5PaP6 HfP

Computed at

2022-06-28 18:56:58.551333

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: agm004652147).

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 agm004652147
data_agm004652147
_cell_length_a     6.88496
_cell_length_b     6.88496
_cell_length_c     7.05815
_cell_angle_alpha  99.36694
_cell_angle_beta   99.36694
_cell_angle_gamma  120.04388
_cell_volume       273.82725
_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
  La1 La 0.16465 0.83535 0.50000 1.00000
  La2 La 0.83535 0.16465 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.33284 0.66716 0.00000 1.00000
  Hf2 Hf 0.66716 0.33284 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  P1 P 0.92678 0.58533 0.78013 1.00000
  P2 P 0.73046 0.73046 0.21626 1.00000
  P3 P 0.07322 0.41467 0.21987 1.00000
  P4 P 0.58533 0.92678 0.78013 1.00000
  P5 P 0.26954 0.26954 0.78374 1.00000
  P6 P 0.41467 0.07322 0.21987 1.00000
Get direct link