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AlCuH3Pt

Alexandria ALEX

Alex-ID: agm006972955 · Space group: P2_1/m (#11)

Basic Information

Formula
AlCuH3Pt
Alex-ID
agm006972955
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
131.83
ų
Cell a
2.7646
Å
Cell b
4.2153
Å
Cell c
11.3581
Å
α angle
95.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCuH3Pt
Al
2.00 · 16.7%
Cu
2.00 · 16.7%
H
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2519
eV/atom
Formation energy
-0.1075
eV/atom
Corrected total energy
-48.7158
eV
Raw total energy
-48.7158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_606_spg11

Decomposition

CuH4 AlPt Cu

Computed at

2024-01-27 12:55:41.565655

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: agm006972955).

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 agm006972955
data_agm006972955
_cell_length_a     2.76460
_cell_length_b     4.21527
_cell_length_c     11.35807
_cell_angle_alpha  95.15141
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.82699
_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 0.16682 0.55466 0.76097 1.00000
  Al2 Al 0.66682 0.44534 0.23903 1.00000
  Cu1 Cu 0.16649 0.08874 0.59409 1.00000
  Cu2 Cu 0.66649 0.91126 0.40591 1.00000
  H1 H 0.66650 0.86203 0.55584 1.00000
  H2 H 0.16650 0.13797 0.44416 1.00000
  H3 H 0.16683 0.12058 0.91467 1.00000
  H4 H 0.66683 0.87942 0.08533 1.00000
  H5 H 0.16651 0.48231 0.61017 1.00000
  H6 H 0.66651 0.51769 0.38983 1.00000
  Pt1 Pt 0.16680 0.93786 0.18434 1.00000
  Pt2 Pt 0.66680 0.06214 0.81566 1.00000
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