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DyTa(AlH4)2

Alexandria ALEX

Alex-ID: agm007494866 · Space group: P1 (#1)

Basic Information

Formula
DyTa(AlH4)2
Alex-ID
agm007494866
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.35
ų
Cell a
4.9046
Å
Cell b
5.4676
Å
Cell c
6.9032
Å
α angle
55.20
°
β angle
56.93
°
γ angle
52.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTa(AlH4)2
Dy
1.00 · 8.3%
Ta
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
-0.2074
eV/atom
Corrected total energy
-52.3540
eV
Raw total energy
-52.3540
eV

Electronic Structure

Indirect band gap
0.2297
eV
Direct band gap
1.0004
eV
DOS at Fermi level
0.7088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1209_spg2

Decomposition

TaH2 DyH3 TaAl3 AlH3

Computed at

2025-04-29 18:03:45

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: agm007494866).

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 agm007494866
data_agm007494866
_cell_length_a     4.90457
_cell_length_b     5.46765
_cell_length_c     6.90317
_cell_angle_alpha  55.20093
_cell_angle_beta   56.93455
_cell_angle_gamma  52.87965
_cell_volume       115.34607
_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
  Dy1 Dy 0.03692 0.92027 0.00562 1.00000
  Ta1 Ta 0.53463 0.52696 0.49844 1.00000
  Al1 Al 0.24255 0.18160 0.36018 1.00000
  Al2 Al 0.81231 0.74998 0.58795 1.00000
  H1 H 0.47285 0.38619 0.07708 1.00000
  H2 H 0.21020 0.79739 0.30994 1.00000
  H3 H 0.58304 0.80949 0.85494 1.00000
  H4 H 0.31098 0.75753 0.70020 1.00000
  H5 H 0.59107 0.19980 0.42906 1.00000
  H6 H 0.14849 0.40317 0.75427 1.00000
  H7 H 0.81914 0.57033 0.17318 1.00000
  H8 H 0.73781 0.19728 0.74913 1.00000
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