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AlAg2HPt

Alexandria ALEX

Alex-ID: agm007624975 · Space group: P2_1/m (#11)

Basic Information

Formula
AlAg2HPt
Alex-ID
agm007624975
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
144.65
ų
Cell a
2.9249
Å
Cell b
4.3384
Å
Cell c
11.5553
Å
α angle
80.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAg2HPt
Al
2.00 · 20.0%
Ag
4.00 · 40.0%
H
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2564
eV/atom
Formation energy
-0.1570
eV/atom
Corrected total energy
-39.1212
eV
Raw total energy
-39.1212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
2.3123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1713_spg11

Decomposition

H2 AlPt Ag

Computed at

2024-05-29 08:32:55.950189

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: agm007624975).

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 agm007624975
data_agm007624975
_cell_length_a     2.92487
_cell_length_b     4.33838
_cell_length_c     11.55533
_cell_angle_alpha  80.57952
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.65038
_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
  Al1 Al 0.75000 0.35334 0.76043 1.00000
  Al2 Al 0.25000 0.64666 0.23957 1.00000
  Ag1 Ag 0.25000 0.24244 0.56011 1.00000
  Ag2 Ag 0.25000 0.26485 0.96389 1.00000
  Ag3 Ag 0.75000 0.75756 0.43989 1.00000
  Ag4 Ag 0.75000 0.73515 0.03611 1.00000
  H1 H 0.75000 0.21049 0.35016 1.00000
  H2 H 0.25000 0.78951 0.64984 1.00000
  Pt1 Pt 0.75000 0.16315 0.21066 1.00000
  Pt2 Pt 0.25000 0.83685 0.78934 1.00000
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