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Ac2H5Pt2

Alexandria ALEX

Alex-ID: agm006458348 · Space group: Ima2 (#46)

Basic Information

Formula
Ac2H5Pt2
Alex-ID
agm006458348
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
281.89
ų
Cell a
8.9118
Å
Cell b
8.9118
Å
Cell c
8.9118
Å
α angle
149.59
°
β angle
127.44
°
γ angle
61.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2H5Pt2
Ac
4.00 · 22.2%
H
10.00 · 55.6%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.6751
eV/atom
Corrected total energy
-85.3355
eV
Raw total energy
-85.3355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0598
eV
DOS at Fermi level
6.9986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_198_spg46

Decomposition

AcH2Pt AcH4Pt

Computed at

2024-02-28 02:43:43.814964

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: agm006458348).

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 agm006458348
data_agm006458348
_cell_length_a     8.91181
_cell_length_b     8.91181
_cell_length_c     8.91181
_cell_angle_alpha  149.58850
_cell_angle_beta   127.44269
_cell_angle_gamma  61.94106
_cell_volume       281.88919
_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 0.12991 0.50000 0.62991 1.00000
  Ac2 Ac 0.62991 0.00000 0.62991 1.00000
  Ac3 Ac 0.04407 0.71231 0.25637 1.00000
  Ac4 Ac 0.54407 0.28769 0.33176 1.00000
  H1 H 0.26817 0.10373 0.55660 1.00000
  H2 H 0.45287 0.89627 0.16444 1.00000
  H3 H 0.76817 0.21158 0.16444 1.00000
  H4 H 0.95287 0.78842 0.55660 1.00000
  H5 H 0.21581 0.45035 0.35779 1.00000
  H6 H 0.90744 0.54965 0.76546 1.00000
  H7 H 0.71581 0.35802 0.76546 1.00000
  H8 H 0.40744 0.64198 0.35779 1.00000
  H9 H 0.71859 0.83055 0.04914 1.00000
  H10 H 0.21859 0.16945 0.88805 1.00000
  Pt1 Pt 0.59033 0.63856 0.97537 1.00000
  Pt2 Pt 0.33681 0.36144 0.95177 1.00000
  Pt3 Pt 0.09033 0.11496 0.95177 1.00000
  Pt4 Pt 0.83681 0.88504 0.97537 1.00000
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