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PmAl2H8Au

Alexandria ALEX

Alex-ID: agm007202969 · Space group: C2/m (#12)

Basic Information

Formula
PmAl2H8Au
Alex-ID
agm007202969
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.38
ų
Cell a
3.6605
Å
Cell b
6.3162
Å
Cell c
5.8762
Å
α angle
95.73
°
β angle
108.16
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAl2H8Au
Pm
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-0.2030
eV/atom
Corrected total energy
-43.8730
eV
Raw total energy
-43.8730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0556
eV
DOS at Fermi level
0.3913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1226_spg2

Decomposition

AlH9 AlAu PmH3 Al2Au

Computed at

2024-01-28 09:31:57.257829

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: agm007202969).

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 agm007202969
data_agm007202969
_cell_length_a     3.66054
_cell_length_b     6.31617
_cell_length_c     5.87616
_cell_angle_alpha  95.72883
_cell_angle_beta   108.15606
_cell_angle_gamma  89.97522
_cell_volume       128.38374
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.17778 0.27962 0.35539 1.00000
  Al2 Al 0.82222 0.72038 0.64461 1.00000
  H1 H 0.32125 0.26493 0.64179 1.00000
  H2 H 0.14155 0.95048 0.28521 1.00000
  H3 H 0.67875 0.73507 0.35821 1.00000
  H4 H 0.66708 0.31451 0.33387 1.00000
  H5 H 0.33292 0.68549 0.66613 1.00000
  H6 H 0.87482 0.47434 0.74961 1.00000
  H7 H 0.12518 0.52566 0.25039 1.00000
  H8 H 0.85845 0.04952 0.71479 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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