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ScTaH4

Alexandria ALEX

Alex-ID: agm005835781 · Space group: P4/mmm (#123)

Basic Information

Formula
ScTaH4
Alex-ID
agm005835781
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
48.87
ų
Cell a
3.3354
Å
Cell b
3.3354
Å
Cell c
4.3932
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTaH4
Sc
1.00 · 16.7%
Ta
1.00 · 16.7%
H
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.4941
eV/atom
Corrected total energy
-34.1077
eV
Raw total energy
-34.1077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.7165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1402_spg123

Decomposition

Sc3TaH8 Sc(TaH4)2 TaH

Computed at

2023-07-10 18:14:09.371596

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: agm005835781).

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 agm005835781
data_agm005835781
_cell_length_a     3.33537
_cell_length_b     3.33544
_cell_length_c     4.39322
_cell_angle_alpha  89.99568
_cell_angle_beta   89.99783
_cell_angle_gamma  90.00106
_cell_volume       48.87414
_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
  Sc1 Sc 0.50131 0.49725 0.99812 1.00000
  Ta1 Ta 0.00130 0.99729 0.49813 1.00000
  H1 H 0.50131 0.99726 0.26497 1.00000
  H2 H 0.50129 0.99732 0.73131 1.00000
  H3 H 0.00131 0.49728 0.73130 1.00000
  H4 H 0.00128 0.49732 0.26499 1.00000
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