Navigation

HEAS Data Platform · Materials Science Database

ZrSc(CuH4)2

Alexandria ALEX

Alex-ID: agm007397809 · Space group: C2/m (#12)

Basic Information

Formula
ZrSc(CuH4)2
Alex-ID
agm007397809
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.78
ų
Cell a
5.0609
Å
Cell b
5.0609
Å
Cell c
5.3704
Å
α angle
76.70
°
β angle
76.70
°
γ angle
47.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc(CuH4)2
Zr
1.00 · 8.3%
Sc
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
-0.2175
eV/atom
Corrected total energy
-51.7277
eV
Raw total energy
-51.7277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_282_spg2

Decomposition

Zr4H15 ScH3 Cu CuH4

Computed at

2024-08-08 00:35:21.697331

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: agm007397809).

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 agm007397809
data_agm007397809
_cell_length_a     5.06085
_cell_length_b     5.06085
_cell_length_c     5.37042
_cell_angle_alpha  76.70287
_cell_angle_beta   76.70287
_cell_angle_gamma  47.25543
_cell_volume       97.77890
_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 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.76980 0.76980 0.16941 1.00000
  Cu2 Cu 0.23020 0.23020 0.83059 1.00000
  H1 H 0.91535 0.91535 0.90506 1.00000
  H2 H 0.59721 0.13045 0.31336 1.00000
  H3 H 0.08465 0.08465 0.09494 1.00000
  H4 H 0.13045 0.59721 0.31336 1.00000
  H5 H 0.86955 0.40279 0.68664 1.00000
  H6 H 0.58870 0.58870 0.32020 1.00000
  H7 H 0.41130 0.41130 0.67980 1.00000
  H8 H 0.40279 0.86955 0.68664 1.00000
Get direct link