Navigation

HEAS Data Platform · Materials Science Database

Zr2Tc5H2

Alexandria ALEX

Alex-ID: agm007359528 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Tc5H2
Alex-ID
agm007359528
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.36
ų
Cell a
4.9870
Å
Cell b
4.9870
Å
Cell c
6.5422
Å
α angle
80.26
°
β angle
99.74
°
γ angle
130.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Tc5H2
Zr
2.00 · 22.2%
Tc
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2725
eV/atom
Formation energy
-0.0619
eV/atom
Corrected total energy
-75.9628
eV
Raw total energy
-75.9628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_119_spg12

Decomposition

Zr5Tc24 Tc ZrH2

Computed at

2025-04-29 16:11:58

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: agm007359528).

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 agm007359528
data_agm007359528
_cell_length_a     4.98701
_cell_length_b     4.98701
_cell_length_c     6.54221
_cell_angle_alpha  80.25912
_cell_angle_beta   99.74088
_cell_angle_gamma  130.60900
_cell_volume       121.36093
_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 0.45970 0.54030 0.26164 1.00000
  Zr2 Zr 0.54030 0.45970 0.73836 1.00000
  Tc1 Tc 0.26421 0.73579 0.85294 1.00000
  Tc2 Tc 0.73579 0.26421 0.14706 1.00000
  Tc3 Tc 0.17901 0.82099 0.44017 1.00000
  Tc4 Tc 0.82099 0.17901 0.55983 1.00000
  Tc5 Tc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.21165 0.78835 0.13945 1.00000
  H2 H 0.78835 0.21165 0.86055 1.00000
Get direct link