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AcAl(H2Pt)2

Alexandria ALEX

Alex-ID: agm007120430 · Space group: P1 (#1)

Basic Information

Formula
AcAl(H2Pt)2
Alex-ID
agm007120430
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
107.67
ų
Cell a
4.6996
Å
Cell b
4.9286
Å
Cell c
5.1637
Å
α angle
96.39
°
β angle
112.15
°
γ angle
98.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl(H2Pt)2
Ac
1.00 · 12.5%
Al
1.00 · 12.5%
H
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2243
eV/atom
Formation energy
-0.5092
eV/atom
Corrected total energy
-37.0625
eV
Raw total energy
-37.0625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4855
eV
DOS at Fermi level
0.4055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_744_spg121

Decomposition

AcH4Pt AlPt

Computed at

2024-03-05 10:39:12.804460

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: agm007120430).

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 agm007120430
data_agm007120430
_cell_length_a     4.69963
_cell_length_b     4.92861
_cell_length_c     5.16374
_cell_angle_alpha  96.39149
_cell_angle_beta   112.15246
_cell_angle_gamma  98.62676
_cell_volume       107.66725
_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 0.63434 0.52315 0.50902 1.00000
  Al1 Al 0.91591 0.20050 0.05129 1.00000
  H1 H 0.24309 0.36802 0.73956 1.00000
  H2 H 0.28592 0.74239 0.95319 1.00000
  H3 H 0.98116 0.93514 0.43496 1.00000
  H4 H 0.57719 0.04149 0.68657 1.00000
  Pt1 Pt 0.29957 0.06216 0.83225 1.00000
  Pt2 Pt 0.06282 0.74009 0.18021 1.00000
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