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Ag3P4Pt7

Alexandria ALEX

Alex-ID: agm009806445 · Space group: C2/m (#12)

Basic Information

Formula
Ag3P4Pt7
Alex-ID
agm009806445
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.04
ų
Cell a
8.2531
Å
Cell b
8.2531
Å
Cell c
8.8161
Å
α angle
70.82
°
β angle
70.82
°
γ angle
24.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3P4Pt7
Ag
3.00 · 21.4%
P
4.00 · 28.6%
Pt
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
-0.1993
eV/atom
Corrected total energy
-75.6001
eV
Raw total energy
-75.6001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

P2Pt5 P2Pt Ag

Computed at

2024-03-31 16:22:00

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: agm009806445).

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 agm009806445
data_agm009806445
_cell_length_a     8.25306
_cell_length_b     8.25306
_cell_length_c     8.81613
_cell_angle_alpha  70.82199
_cell_angle_beta   70.82199
_cell_angle_gamma  24.44510
_cell_volume       234.03883
_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
  Ag1 Ag 0.65776 0.65776 0.84983 1.00000
  Ag2 Ag 0.34224 0.34224 0.15017 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  P1 P 0.29516 0.29516 0.59003 1.00000
  P2 P 0.70484 0.70484 0.40997 1.00000
  P3 P 0.09803 0.09803 0.14625 1.00000
  P4 P 0.90197 0.90197 0.85375 1.00000
  Pt1 Pt 0.69820 0.69820 0.14631 1.00000
  Pt2 Pt 0.50473 0.50473 0.74509 1.00000
  Pt3 Pt 0.14758 0.14758 0.59203 1.00000
  Pt4 Pt 0.30180 0.30180 0.85369 1.00000
  Pt5 Pt 0.85242 0.85242 0.40797 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.49527 0.49527 0.25491 1.00000
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