Navigation

HEAS Data Platform · Materials Science Database

Ac3P4Pt7

Alexandria ALEX

Alex-ID: agm009809396 · Space group: P-1 (#2)

Basic Information

Formula
Ac3P4Pt7
Alex-ID
agm009809396
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
284.90
ų
Cell a
4.0461
Å
Cell b
8.3888
Å
Cell c
9.3381
Å
α angle
66.63
°
β angle
82.09
°
γ angle
78.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3P4Pt7
Ac
3.00 · 21.4%
P
4.00 · 28.6%
Pt
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-0.9062
eV/atom
Corrected total energy
-89.2684
eV
Raw total energy
-89.2684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

AcPPt3 AcPPt P2Pt

Computed at

2024-03-31 17:00:17

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: agm009809396).

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 agm009809396
data_agm009809396
_cell_length_a     4.04608
_cell_length_b     8.38883
_cell_length_c     9.33811
_cell_angle_alpha  66.62672
_cell_angle_beta   82.09354
_cell_angle_gamma  78.97078
_cell_volume       284.90055
_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
  Ac1 Ac 0.29992 0.22656 0.13402 1.00000
  Ac2 Ac 0.70008 0.77344 0.86598 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  P1 P 0.68425 0.46927 0.21530 1.00000
  P2 P 0.31575 0.53073 0.78470 1.00000
  P3 P 0.79711 0.91767 0.40662 1.00000
  P4 P 0.20289 0.08233 0.59338 1.00000
  Pt1 Pt 0.29859 0.80266 0.55364 1.00000
  Pt2 Pt 0.44545 0.17253 0.75794 1.00000
  Pt3 Pt 0.84892 0.35553 0.84048 1.00000
  Pt4 Pt 0.70141 0.19734 0.44636 1.00000
  Pt5 Pt 0.15108 0.64447 0.15952 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.55455 0.82747 0.24206 1.00000
Get direct link