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PmAl2InH8

Alexandria ALEX

Alex-ID: agm007486712 · Space group: P-1 (#2)

Basic Information

Formula
PmAl2InH8
Alex-ID
agm007486712
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
145.26
ų
Cell a
4.5154
Å
Cell b
5.5083
Å
Cell c
7.4750
Å
α angle
109.49
°
β angle
70.82
°
γ angle
71.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAl2InH8
Pm
1.00 · 8.3%
Al
2.00 · 16.7%
In
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1589
eV/atom
Formation energy
-0.1314
eV/atom
Corrected total energy
-42.5058
eV
Raw total energy
-42.5058
eV

Electronic Structure

Indirect band gap
0.0007
eV
Direct band gap
0.3856
eV
DOS at Fermi level
0.9836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_35_spg2

Decomposition

AlH3 PmH3 In Al

Computed at

2025-05-27 21:41:55

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: agm007486712).

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 agm007486712
data_agm007486712
_cell_length_a     4.51543
_cell_length_b     5.50825
_cell_length_c     7.47498
_cell_angle_alpha  109.49226
_cell_angle_beta   70.81868
_cell_angle_gamma  71.50171
_cell_volume       145.26364
_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 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.63450 0.16218 0.61714 1.00000
  Al2 Al 0.36550 0.83782 0.38286 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.22161 0.22820 0.64670 1.00000
  H2 H 0.59207 0.48496 0.78568 1.00000
  H3 H 0.77839 0.77180 0.35330 1.00000
  H4 H 0.69174 0.25547 0.40454 1.00000
  H5 H 0.30826 0.74453 0.59546 1.00000
  H6 H 0.39533 0.01401 0.22917 1.00000
  H7 H 0.60467 0.98599 0.77083 1.00000
  H8 H 0.40793 0.51504 0.21432 1.00000
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