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AlCr(H4Pt)2

Alexandria ALEX

Alex-ID: agm007754978 · Space group: P-1 (#2)

Basic Information

Formula
AlCr(H4Pt)2
Alex-ID
agm007754978
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
106.85
ų
Cell a
4.3567
Å
Cell b
5.2128
Å
Cell c
6.5770
Å
α angle
65.50
°
β angle
59.39
°
γ angle
58.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCr(H4Pt)2
Al
1.00 · 8.3%
Cr
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1641
eV/atom
Formation energy
-0.0640
eV/atom
Corrected total energy
-52.2311
eV
Raw total energy
-52.2311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
1.8484
Total magnetisation
4.2833
μB

Additional Information

Prototype ID

ABC2D8_1114_spg12

Decomposition

CrH Al3Pt5 H10Pt H2

Computed at

2024-02-09 00:46:49

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: agm007754978).

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 agm007754978
data_agm007754978
_cell_length_a     4.35674
_cell_length_b     5.21277
_cell_length_c     6.57705
_cell_angle_alpha  65.49667
_cell_angle_beta   59.38749
_cell_angle_gamma  58.00322
_cell_volume       106.85129
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  H1 H 0.71534 0.64897 0.78568 1.00000
  H2 H 0.37204 0.19105 0.64731 1.00000
  H3 H 0.28466 0.35103 0.21432 1.00000
  H4 H 0.68454 0.31833 0.76643 1.00000
  H5 H 0.31546 0.68167 0.23357 1.00000
  H6 H 0.13302 0.73638 0.81871 1.00000
  H7 H 0.86698 0.26362 0.18129 1.00000
  H8 H 0.62796 0.80895 0.35269 1.00000
  Pt1 Pt 0.73726 0.97968 0.74618 1.00000
  Pt2 Pt 0.26274 0.02032 0.25382 1.00000
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