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Zr4TaH10

Alexandria ALEX

Alex-ID: agm006492123 · Space group: I4/m (#87)

Basic Information

Formula
Zr4TaH10
Alex-ID
agm006492123
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
133.11
ų
Cell a
5.8402
Å
Cell b
5.8402
Å
Cell c
5.8402
Å
α angle
99.04
°
β angle
99.04
°
γ angle
133.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4TaH10
Zr
4.00 · 26.7%
Ta
1.00 · 6.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.5538
eV/atom
Corrected total energy
-86.7501
eV
Raw total energy
-86.7501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_73_spg87

Decomposition

Zr(TaH3)2 ZrH2

Computed at

2024-04-07 01:13:22

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: agm006492123).

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 agm006492123
data_agm006492123
_cell_length_a     5.84023
_cell_length_b     5.84023
_cell_length_c     5.84023
_cell_angle_alpha  99.03947
_cell_angle_beta   99.03947
_cell_angle_gamma  133.29623
_cell_volume       133.10545
_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
  Zr1 Zr 0.20213 0.60275 0.80488 1.00000
  Zr2 Zr 0.39725 0.20213 0.59937 1.00000
  Zr3 Zr 0.60275 0.79787 0.40063 1.00000
  Zr4 Zr 0.79787 0.39725 0.19512 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  H2 H 0.43328 0.33545 0.28614 1.00000
  H3 H 0.66455 0.95069 0.09784 1.00000
  H4 H 0.85286 0.56672 0.90216 1.00000
  H5 H 0.04931 0.14714 0.71386 1.00000
  H6 H 0.56672 0.66455 0.71386 1.00000
  H7 H 0.75000 0.25000 0.50000 1.00000
  H8 H 0.95069 0.85286 0.28614 1.00000
  H9 H 0.14714 0.43328 0.09784 1.00000
  H10 H 0.33545 0.04931 0.90216 1.00000
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