Navigation

HEAS Data Platform · Materials Science Database

SrPH

Alexandria ALEX

Alex-ID: agm079819280 · Space group: Pmn2_1 (#31)

Basic Information

Formula
SrPH
Alex-ID
agm079819280
Elements
3
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
251.82
ų
Cell a
6.3393
Å
Cell b
6.3081
Å
Cell c
6.3393
Å
α angle
90.00
°
β angle
96.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPH
Sr
4.00 · 33.3%
P
4.00 · 33.3%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.7845
eV/atom
Corrected total energy
-50.7711
eV
Raw total energy
-50.7711
eV

Electronic Structure

Indirect band gap
0.7634
eV
Direct band gap
0.7634
eV
DOS at Fermi level
-0.0152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_428_spg11

Decomposition

SrPH

Computed at

2025-02-02 05:36:47

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: agm079819280).

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 agm079819280
data_agm079819280
_cell_length_a     6.33935
_cell_length_b     6.30811
_cell_length_c     6.33925
_cell_angle_alpha  90.00000
_cell_angle_beta   96.59701
_cell_angle_gamma  90.00000
_cell_volume       251.82366
_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 0.50251 0.54489 0.75255 1.00000
  Sr2 Sr 0.99768 0.04497 0.74751 1.00000
  Sr3 Sr 0.00232 0.54497 0.25249 1.00000
  Sr4 Sr 0.49749 0.04489 0.24745 1.00000
  P1 P 0.00162 0.04592 0.25163 1.00000
  P2 P 0.49817 0.54587 0.24842 1.00000
  P3 P 0.50183 0.04587 0.75158 1.00000
  P4 P 0.99838 0.54592 0.74837 1.00000
  H1 H 0.35317 0.16199 0.60311 1.00000
  H2 H 0.85292 0.16188 0.10306 1.00000
  H3 H 0.14708 0.66188 0.89694 1.00000
  H4 H 0.64683 0.66199 0.39689 1.00000
Get direct link