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Sr4DyPa3P8

Alexandria ALEX

Alex-ID: agm045255228 · Space group: R-3m (#166)

Basic Information

Formula
Sr4DyPa3P8
Alex-ID
agm045255228
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
409.27
ų
Cell a
8.4056
Å
Cell b
8.4056
Å
Cell c
8.4056
Å
α angle
58.89
°
β angle
58.89
°
γ angle
58.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4DyPa3P8
Sr
4.00 · 25.0%
Dy
1.00 · 6.3%
Pa
3.00 · 18.8%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-1.2695
eV/atom
Corrected total energy
-103.4480
eV
Raw total energy
-103.4480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3934
Total magnetisation
-0.0056
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Dy5PaP6 Sr2PaP3 PaP

Computed at

2025-02-28 15:40:32

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: agm045255228).

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 agm045255228
data_agm045255228
_cell_length_a     8.40561
_cell_length_b     8.40561
_cell_length_c     8.40561
_cell_angle_alpha  58.88648
_cell_angle_beta   58.88648
_cell_angle_gamma  58.88648
_cell_volume       409.27217
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.50000 0.00000 1.00000
  Sr3 Sr 0.50000 0.00000 0.00000 1.00000
  Sr4 Sr 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.50000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Pa3 Pa 0.50000 0.00000 0.50000 1.00000
  P1 P 0.24222 0.24222 0.73077 1.00000
  P2 P 0.73077 0.24222 0.24222 1.00000
  P3 P 0.26184 0.26184 0.26184 1.00000
  P4 P 0.24222 0.73077 0.24222 1.00000
  P5 P 0.75778 0.26923 0.75778 1.00000
  P6 P 0.73816 0.73816 0.73816 1.00000
  P7 P 0.26923 0.75778 0.75778 1.00000
  P8 P 0.75778 0.75778 0.26923 1.00000
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