Navigation

HEAS Data Platform · Materials Science Database

Ac4H2Pt3

Alexandria ALEX

Alex-ID: agm005656949 · Space group: C2/c (#15)

Basic Information

Formula
Ac4H2Pt3
Alex-ID
agm005656949
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
463.87
ų
Cell a
6.8265
Å
Cell b
8.3673
Å
Cell c
8.3673
Å
α angle
76.45
°
β angle
92.58
°
γ angle
92.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4H2Pt3
Ac
8.00 · 44.4%
H
4.00 · 22.2%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
-0.8585
eV/atom
Corrected total energy
-97.8077
eV
Raw total energy
-97.8077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.0127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

AcH2 AcPt

Computed at

2023-06-27 03:49:44.776949

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: agm005656949).

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 agm005656949
data_agm005656949
_cell_length_a     6.82653
_cell_length_b     8.36733
_cell_length_c     8.36732
_cell_angle_alpha  76.44871
_cell_angle_beta   92.58493
_cell_angle_gamma  92.58494
_cell_volume       463.86810
_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 0.52257 0.25939 0.94692 1.00000
  Ac2 Ac 0.97743 0.05308 0.74061 1.00000
  Ac3 Ac 0.47743 0.74061 0.05308 1.00000
  Ac4 Ac 0.02257 0.94692 0.25939 1.00000
  Ac5 Ac 0.91393 0.42463 0.26586 1.00000
  Ac6 Ac 0.58607 0.73414 0.57537 1.00000
  Ac7 Ac 0.08607 0.57537 0.73414 1.00000
  Ac8 Ac 0.41393 0.26586 0.42463 1.00000
  H1 H 0.56524 0.43550 0.16118 1.00000
  H2 H 0.93476 0.83882 0.56450 1.00000
  H3 H 0.43476 0.56450 0.83882 1.00000
  H4 H 0.06524 0.16118 0.43550 1.00000
  Pt1 Pt 0.04161 0.26208 0.99696 1.00000
  Pt2 Pt 0.45839 0.00304 0.73792 1.00000
  Pt3 Pt 0.95839 0.73792 0.00304 1.00000
  Pt4 Pt 0.54161 0.99696 0.26208 1.00000
  Pt5 Pt 0.75000 0.37866 0.62134 1.00000
  Pt6 Pt 0.25000 0.62134 0.37866 1.00000
Get direct link