Navigation

HEAS Data Platform · Materials Science Database

Sr4Pa3P8

Alexandria ALEX

Alex-ID: agm005706397 · Space group: R-3m (#166)

Basic Information

Formula
Sr4Pa3P8
Alex-ID
agm005706397
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
447.86
ų
Cell a
8.2948
Å
Cell b
8.2948
Å
Cell c
8.9122
Å
α angle
62.27
°
β angle
62.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Pa3P8
Sr
4.00 · 26.7%
Pa
3.00 · 20.0%
P
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2902
eV/atom
Formation energy
-0.9014
eV/atom
Corrected total energy
-92.0546
eV
Raw total energy
-92.0546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Sr2PaP3 PaP2

Computed at

2023-06-29 18:35:34.698234

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: agm005706397).

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 agm005706397
data_agm005706397
_cell_length_a     8.29479
_cell_length_b     8.29479
_cell_length_c     8.91224
_cell_angle_alpha  62.26639
_cell_angle_beta   62.26639
_cell_angle_gamma  60.00000
_cell_volume       447.85750
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.35111 0.35111 0.94667 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Sr4 Sr 0.64889 0.64889 0.05333 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  P1 P 0.22382 0.22382 0.32854 1.00000
  P2 P 0.21049 0.74924 0.29103 1.00000
  P3 P 0.74924 0.74924 0.29103 1.00000
  P4 P 0.74924 0.21049 0.29103 1.00000
  P5 P 0.77618 0.77618 0.67146 1.00000
  P6 P 0.78951 0.25076 0.70897 1.00000
  P7 P 0.25076 0.25076 0.70897 1.00000
  P8 P 0.25076 0.78951 0.70897 1.00000
Get direct link