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Zr2Ta2Si2H

Alexandria ALEX

Alex-ID: agm073032736 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Zr2Ta2Si2H
Alex-ID
agm073032736
Elements
4
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
226.31
ų
Cell a
5.3404
Å
Cell b
5.3404
Å
Cell c
9.0008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ta2Si2H
Zr
4.00 · 28.6%
Ta
4.00 · 28.6%
Si
4.00 · 28.6%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3681
eV/atom
Formation energy
-0.3423
eV/atom
Corrected total energy
-114.5669
eV
Raw total energy
-114.5669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
9.4154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_811_spg38

Decomposition

Zr2Ta3Si4 ZrTaSi ZrH2 Ta5Si3

Computed at

2024-10-29 03:26:18

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: agm073032736).

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 agm073032736
data_agm073032736
_cell_length_a     5.34041
_cell_length_b     5.34041
_cell_length_c     9.00078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.16374
_cell_volume       226.30955
_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 0.33303 0.66697 0.19625 1.00000
  Zr2 Zr 0.33303 0.66697 0.80375 1.00000
  Zr3 Zr 0.67098 0.32902 0.32955 1.00000
  Zr4 Zr 0.67098 0.32902 0.67045 1.00000
  Ta1 Ta 0.33249 0.16058 0.00000 1.00000
  Ta2 Ta 0.83942 0.66751 0.00000 1.00000
  Ta3 Ta 0.83740 0.16260 0.00000 1.00000
  Ta4 Ta 0.15677 0.84323 0.50000 1.00000
  Si1 Si 0.00462 0.99538 0.24655 1.00000
  Si2 Si 0.00462 0.99538 0.75345 1.00000
  Si3 Si 0.64002 0.82681 0.50000 1.00000
  Si4 Si 0.17319 0.35998 0.50000 1.00000
  H1 H 0.66424 0.33576 0.12010 1.00000
  H2 H 0.66424 0.33576 0.87990 1.00000
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