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Sr3Ag7P4

Alexandria ALEX

Alex-ID: agm010046569 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ag7P4
Alex-ID
agm010046569
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.69
ų
Cell a
8.5367
Å
Cell b
8.5367
Å
Cell c
9.8161
Å
α angle
56.20
°
β angle
56.20
°
γ angle
29.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ag7P4
Sr
3.00 · 21.4%
Ag
7.00 · 50.0%
P
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-0.3974
eV/atom
Corrected total energy
-52.2306
eV
Raw total energy
-52.2306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

SrAgP SrP3 Ag

Computed at

2024-03-31 16:46:35

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: agm010046569).

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 agm010046569
data_agm010046569
_cell_length_a     8.53668
_cell_length_b     8.53668
_cell_length_c     9.81607
_cell_angle_alpha  56.20410
_cell_angle_beta   56.20410
_cell_angle_gamma  29.91428
_cell_volume       291.68621
_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 0.69808 0.69808 0.79095 1.00000
  Sr2 Sr 0.30192 0.30192 0.20905 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.66634 0.66634 0.48851 1.00000
  Ag2 Ag 0.51427 0.51427 0.18796 1.00000
  Ag3 Ag 0.16121 0.16121 0.07836 1.00000
  Ag4 Ag 0.33366 0.33366 0.51149 1.00000
  Ag5 Ag 0.83879 0.83879 0.92164 1.00000
  Ag6 Ag 0.00000 0.00000 0.00000 1.00000
  Ag7 Ag 0.48573 0.48573 0.81204 1.00000
  P1 P 0.34122 0.34122 0.77107 1.00000
  P2 P 0.65878 0.65878 0.22893 1.00000
  P3 P 0.11938 0.11938 0.67176 1.00000
  P4 P 0.88062 0.88062 0.32824 1.00000
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