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Sr5As2PH

Alexandria ALEX

Alex-ID: agm005158371 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr5As2PH
Alex-ID
agm005158371
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
523.76
ų
Cell a
4.4809
Å
Cell b
9.3681
Å
Cell c
12.8500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5As2PH
Sr
10.00 · 55.6%
As
4.00 · 22.2%
P
2.00 · 11.1%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.9902
eV/atom
Corrected total energy
-70.6169
eV
Raw total energy
-70.6169
eV

Electronic Structure

Indirect band gap
0.9194
eV
Direct band gap
1.0926
eV
DOS at Fermi level
-0.0345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Sr2PH Sr3AsP Sr5As3H

Computed at

2023-01-07 21:38:51.909058

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: agm005158371).

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 agm005158371
data_agm005158371
_cell_length_a     4.48091
_cell_length_b     9.36808
_cell_length_c     12.84996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.83690
_cell_volume       523.75634
_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 0.35923 0.71846 0.00376 1.00000
  Sr2 Sr 0.70325 0.40650 0.84489 1.00000
  Sr3 Sr 0.50796 0.01591 0.79197 1.00000
  Sr4 Sr 0.29824 0.59647 0.65682 1.00000
  Sr5 Sr 0.96455 0.92910 0.55203 1.00000
  Sr6 Sr 0.64077 0.28154 0.50376 1.00000
  Sr7 Sr 0.29675 0.59350 0.34489 1.00000
  Sr8 Sr 0.49204 0.98409 0.29197 1.00000
  Sr9 Sr 0.70176 0.40353 0.15682 1.00000
  Sr10 Sr 0.03545 0.07090 0.05203 1.00000
  As1 As 0.88524 0.77047 0.80180 1.00000
  As2 As 0.11689 0.23378 0.68616 1.00000
  As3 As 0.11476 0.22953 0.30180 1.00000
  As4 As 0.88311 0.76622 0.18616 1.00000
  P1 P 0.80585 0.61170 0.49880 1.00000
  P2 P 0.19415 0.38830 0.99880 1.00000
  H1 H 0.50518 0.01036 0.98775 1.00000
  H2 H 0.49482 0.98964 0.48775 1.00000
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