Navigation

HEAS Data Platform · Materials Science Database

Zr3Cu2H9

Alexandria ALEX

Alex-ID: agm006192576 · Space group: P-3m1 (#164)

Basic Information

Formula
Zr3Cu2H9
Alex-ID
agm006192576
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
114.85
ų
Cell a
4.7822
Å
Cell b
4.7822
Å
Cell c
5.7989
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Cu2H9
Cu
2.00 · 14.3%
Zr
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2833
eV/atom
Formation energy
-0.1459
eV/atom
Corrected total energy
-65.1649
eV
Raw total energy
-65.1649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8586
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C9_196_spg12

Decomposition

Zr4H15 Cu ZrH2

Computed at

2024-02-01 21:14:04

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: agm006192576).

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 agm006192576
data_agm006192576
_cell_length_a     4.78223
_cell_length_b     4.78222
_cell_length_c     5.79890
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99998
_cell_angle_gamma  119.99999
_cell_volume       114.85147
_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
  Cu1 Cu 0.33333 0.66667 0.80787 1.00000
  Cu2 Cu 0.66667 0.33333 0.19213 1.00000
  Zr1 Zr 0.33333 0.66667 0.32207 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.66667 0.33333 0.67793 1.00000
  H1 H 0.84301 0.68602 0.33598 1.00000
  H2 H 0.84301 0.15699 0.33598 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.15699 0.84301 0.66402 1.00000
  H5 H 0.68602 0.84301 0.66402 1.00000
  H6 H 0.31398 0.15699 0.33598 1.00000
  H7 H 0.15699 0.31398 0.66402 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
Get direct link