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YTa(AlH4)2

Alexandria ALEX

Alex-ID: agm007494759 · Space group: C2/m (#12)

Basic Information

Formula
YTa(AlH4)2
Alex-ID
agm007494759
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.98
ų
Cell a
4.0428
Å
Cell b
4.6093
Å
Cell c
6.8769
Å
α angle
72.66
°
β angle
72.96
°
γ angle
64.03
°

Composition

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

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
-0.1862
eV/atom
Corrected total energy
-53.9589
eV
Raw total energy
-53.9589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5732
eV
DOS at Fermi level
0.6166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_37_spg148

Decomposition

TaH2 YH3 TaAl3 AlH3

Computed at

2025-05-27 06:27:28

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: agm007494759).

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 agm007494759
data_agm007494759
_cell_length_a     4.04277
_cell_length_b     4.60930
_cell_length_c     6.87692
_cell_angle_alpha  72.66196
_cell_angle_beta   72.95769
_cell_angle_gamma  64.02921
_cell_volume       107.98038
_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
  Y1 Y 0.00003 0.99996 1.00000 1.00000
  Ta1 Ta 0.50002 0.49999 0.50000 1.00000
  Al1 Al 0.75127 0.84185 0.65490 1.00000
  Al2 Al 0.24875 0.15816 0.34509 1.00000
  H1 H 0.65878 0.75136 0.93102 1.00000
  H2 H 0.27760 0.71315 0.73114 1.00000
  H3 H 0.34123 0.24865 0.06897 1.00000
  H4 H 0.21068 0.78936 0.29030 1.00000
  H5 H 0.78931 0.21068 0.70972 1.00000
  H6 H 0.70974 0.78764 0.28844 1.00000
  H7 H 0.29028 0.21236 0.71156 1.00000
  H8 H 0.72232 0.28685 0.26887 1.00000
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