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Y8TaH4

Alexandria ALEX

Alex-ID: agm098040142 · Space group: Cm (#8)

Basic Information

Formula
Y8TaH4
Alex-ID
agm098040142
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
279.23
ų
Cell a
3.5322
Å
Cell b
9.4232
Å
Cell c
10.1196
Å
α angle
57.92
°
β angle
100.01
°
γ angle
100.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8TaH4
Y
8.00 · 61.5%
Ta
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1741
eV/atom
Formation energy
-0.1945
eV/atom
Corrected total energy
-79.0451
eV
Raw total energy
-79.0451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_853_spg1

Decomposition

Y Ta YH2

Computed at

2025-06-16 00:43:09

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: agm098040142).

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 agm098040142
data_agm098040142
_cell_length_a     3.53218
_cell_length_b     9.42323
_cell_length_c     10.11956
_cell_angle_alpha  57.91527
_cell_angle_beta   100.00590
_cell_angle_gamma  100.76545
_cell_volume       279.23091
_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 0.71803 0.05663 0.30199 1.00000
  Y2 Y 0.87861 0.70358 0.97613 1.00000
  Y3 Y 0.67908 0.65435 0.62825 1.00000
  Y4 Y 0.01962 0.30608 0.65619 1.00000
  Y5 Y 0.05350 0.74203 0.28806 1.00000
  Y6 Y 0.38491 0.39647 0.29540 1.00000
  Y7 Y 0.19293 0.32936 0.97940 1.00000
  Y8 Y 0.35407 0.99067 0.64181 1.00000
  Ta1 Ta 0.53538 0.03356 0.95964 1.00000
  H1 H 0.00855 0.91358 0.02608 1.00000
  H2 H 0.79217 0.37553 0.13095 1.00000
  H3 H 0.10473 0.58111 0.55231 1.00000
  H4 H 0.77844 0.91704 0.56379 1.00000
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