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Ac2GaPPt6

Alexandria ALEX

Alex-ID: agm016337449 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ac2GaPPt6
Alex-ID
agm016337449
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
417.05
ų
Cell a
5.6898
Å
Cell b
8.3512
Å
Cell c
8.7770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2GaPPt6
Ac
4.00 · 20.0%
Ga
2.00 · 10.0%
P
2.00 · 10.0%
Pt
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.9394
eV/atom
Corrected total energy
-125.1574
eV
Raw total energy
-125.1574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
11.2167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Ac2GaPPt6

Computed at

2025-04-01 17:16:26

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: agm016337449).

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 agm016337449
data_agm016337449
_cell_length_a     5.68975
_cell_length_b     8.35121
_cell_length_c     8.77698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.04980
_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 0.50000 0.27543 0.75658 1.00000
  Ac2 Ac 0.00000 0.72457 0.25658 1.00000
  Ac3 Ac 0.50000 0.27543 0.24342 1.00000
  Ac4 Ac 0.00000 0.72457 0.74342 1.00000
  Ga1 Ga 0.00000 0.27749 0.00000 1.00000
  Ga2 Ga 0.50000 0.72251 0.50000 1.00000
  P1 P 0.50000 0.76169 0.00000 1.00000
  P2 P 0.00000 0.23831 0.50000 1.00000
  Pt1 Pt 0.50000 0.88628 0.75326 1.00000
  Pt2 Pt 0.50000 0.88628 0.24674 1.00000
  Pt3 Pt 0.00000 0.11372 0.74674 1.00000
  Pt4 Pt 0.00000 0.11372 0.25326 1.00000
  Pt5 Pt 0.24697 0.00939 0.00000 1.00000
  Pt6 Pt 0.75303 0.00939 0.00000 1.00000
  Pt7 Pt 0.25542 0.52468 0.00000 1.00000
  Pt8 Pt 0.74458 0.52468 0.00000 1.00000
  Pt9 Pt 0.75542 0.47532 0.50000 1.00000
  Pt10 Pt 0.24458 0.47532 0.50000 1.00000
  Pt11 Pt 0.25303 0.99061 0.50000 1.00000
  Pt12 Pt 0.74697 0.99061 0.50000 1.00000
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