Ho(AlH4)3

Alexandria ALEX

Alex-ID: agm090380271 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ho(AlH4)3

Alex-ID

agm090380271

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

273.32

Å³

Cell a

6.5447

Cell b

6.9390

Cell c

6.2319

α angle

98.60

β angle

94.79

γ angle

100.54

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho(AlH4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.0996

eV/atom

Formation energy

-0.1685

eV/atom

Corrected total energy

-114.7755

Raw total energy

-114.7755

Electronic Structure

Indirect band gap

2.8294

Direct band gap

3.0342

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_1002_spg1

Decomposition

AlH3 HoH3

Computed at

2025-05-27 22:15:18

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: agm090380271).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm090380271
data_agm090380271
_cell_length_a     6.54472
_cell_length_b     6.93903
_cell_length_c     6.23195
_cell_angle_alpha  98.59975
_cell_angle_beta   94.78905
_cell_angle_gamma  100.54266
_cell_volume       273.31722
_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
  Ho1 Ho 0.14626 0.85068 0.85840 1.00000
  Ho2 Ho 0.51909 0.55075 0.54803 1.00000
  Al1 Al 0.50566 0.06340 0.24908 1.00000
  Al2 Al 0.04096 0.57543 0.32143 1.00000
  Al3 Al 0.59584 0.72325 0.03267 1.00000
  Al4 Al 0.55286 0.08865 0.74145 1.00000
  Al5 Al 0.97813 0.31835 0.89745 1.00000
  Al6 Al 0.08835 0.13462 0.48028 1.00000
  H1 H 0.86550 0.54264 0.49821 1.00000
  H2 H 0.26615 0.33987 0.58593 1.00000
  H3 H 0.59192 0.97896 0.48368 1.00000
  H4 H 0.22748 0.70049 0.55560 1.00000
  H5 H 0.64899 0.64145 0.25921 1.00000
  H6 H 0.45036 0.52683 0.87162 1.00000
  H7 H 0.24973 0.47603 0.26022 1.00000
  H8 H 0.86160 0.41623 0.10433 1.00000
  H9 H 0.37027 0.80139 0.12917 1.00000
  H10 H 0.60148 0.32636 0.71493 1.00000
  H11 H 0.48881 0.83266 0.78730 1.00000
  H12 H 0.58624 0.30446 0.32440 1.00000
  H13 H 0.14094 0.17192 0.94443 1.00000
  H14 H 0.78670 0.71270 0.84769 1.00000
  H15 H 0.42485 0.10021 0.98759 1.00000
  H16 H 0.02832 0.76250 0.18746 1.00000
  H17 H 0.95253 0.18873 0.27868 1.00000
  H18 H 0.10994 0.54278 0.87471 1.00000
  H19 H 0.96860 0.92593 0.57002 1.00000
  H20 H 0.91953 0.25855 0.63135 1.00000
  H21 H 0.25119 0.04799 0.29207 1.00000
  H22 H 0.78072 0.09816 0.88365 1.00000
  H23 H 0.29465 0.03371 0.65320 1.00000
  H24 H 0.70632 0.96430 0.14576 1.00000

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