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PmHo(AlH3)2

Alexandria ALEX

Alex-ID: agm007709725 · Space group: C2/c (#15)

Basic Information

Formula
PmHo(AlH3)2
Alex-ID
agm007709725
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
222.28
ų
Cell a
6.0478
Å
Cell b
6.0478
Å
Cell c
6.3761
Å
α angle
81.88
°
β angle
81.88
°
γ angle
102.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo(AlH3)2
Pm
2.00 · 10.0%
Ho
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1779
eV/atom
Formation energy
-0.3767
eV/atom
Corrected total energy
-80.0511
eV
Raw total energy
-80.0511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
4.0017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

HoH3 PmH3 Al

Computed at

2024-02-08 08:20:04

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: agm007709725).

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 agm007709725
data_agm007709725
_cell_length_a     6.04784
_cell_length_b     6.04784
_cell_length_c     6.37612
_cell_angle_alpha  81.87807
_cell_angle_beta   81.87807
_cell_angle_gamma  102.01271
_cell_volume       222.28425
_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 0.18458 0.81542 0.25000 1.00000
  Pm2 Pm 0.81542 0.18458 0.75000 1.00000
  Ho1 Ho 0.59970 0.40030 0.25000 1.00000
  Ho2 Ho 0.40030 0.59970 0.75000 1.00000
  Al1 Al 0.93155 0.70590 0.85063 1.00000
  Al2 Al 0.29410 0.06845 0.64937 1.00000
  Al3 Al 0.06845 0.29410 0.14937 1.00000
  Al4 Al 0.70590 0.93155 0.35063 1.00000
  H1 H 0.57212 0.05304 0.14084 1.00000
  H2 H 0.94696 0.42788 0.35916 1.00000
  H3 H 0.42788 0.94696 0.85916 1.00000
  H4 H 0.05304 0.57212 0.64084 1.00000
  H5 H 0.82113 0.74615 0.17717 1.00000
  H6 H 0.25385 0.17887 0.32283 1.00000
  H7 H 0.17887 0.25385 0.82283 1.00000
  H8 H 0.74615 0.82113 0.67717 1.00000
  H9 H 0.46557 0.66930 0.39940 1.00000
  H10 H 0.33070 0.53443 0.10060 1.00000
  H11 H 0.53443 0.33070 0.60060 1.00000
  H12 H 0.66930 0.46557 0.89940 1.00000
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