Navigation

HEAS Data Platform · Materials Science Database

Sc8TaH4

Alexandria ALEX

Alex-ID: agm097697369 · Space group: Pm (#6)

Basic Information

Formula
Sc8TaH4
Alex-ID
agm097697369
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
213.03
ų
Cell a
3.1507
Å
Cell b
8.8402
Å
Cell c
8.8422
Å
α angle
59.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8TaH4
Sc
8.00 · 61.5%
Ta
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.2311
eV/atom
Corrected total energy
-78.4677
eV
Raw total energy
-78.4677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.7882
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB4C8_776_spg1

Decomposition

Sc Ta ScH2

Computed at

2025-06-15 23:45:35

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: agm097697369).

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 agm097697369
data_agm097697369
_cell_length_a     3.15070
_cell_length_b     8.84019
_cell_length_c     8.84220
_cell_angle_alpha  59.88309
_cell_angle_beta   90.00248
_cell_angle_gamma  90.00059
_cell_volume       213.03307
_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 0.99998 0.98614 0.28347 1.00000
  Sc2 Sc 0.50001 0.65665 0.95969 1.00000
  Sc3 Sc 0.49998 0.66153 0.61118 1.00000
  Sc4 Sc 0.50001 0.30613 0.63477 1.00000
  Sc5 Sc 0.00001 0.64966 0.27666 1.00000
  Sc6 Sc 0.50002 0.30362 0.29563 1.00000
  Sc7 Sc 0.00003 0.32195 0.94055 1.00000
  Sc8 Sc 0.99998 0.98244 0.65040 1.00000
  Ta1 Ta 0.49997 0.98899 0.96318 1.00000
  H1 H 0.99998 0.91042 0.10501 1.00000
  H2 H 0.00003 0.49753 0.14328 1.00000
  H3 H 0.99996 0.46650 0.65142 1.00000
  H4 H 0.00003 0.26845 0.48476 1.00000
Get direct link