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ZrCoH3

Alexandria ALEX

Alex-ID: agm002153232 · Space group: Cmcm (#63)

Basic Information

Formula
ZrCoH3
Alex-ID
agm002153232
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
79.05
ų
Cell a
3.5283
Å
Cell b
4.3125
Å
Cell c
5.4838
Å
α angle
90.00
°
β angle
108.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCoH3
H
6.00 · 60.0%
Co
2.00 · 20.0%
Zr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4793
eV/atom
Corrected total energy
-55.5748
eV
Raw total energy
-55.5748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
3.6164
Total magnetisation
1.0882
μB

Additional Information

Prototype ID

ABC3_15_spg11

Decomposition

ZrCoH3

Computed at

2018-06-05 22:43:52

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: agm002153232).

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 agm002153232
data_agm002153232
_cell_length_a     3.52834
_cell_length_b     4.31252
_cell_length_c     5.48380
_cell_angle_alpha  90.00000
_cell_angle_beta   108.68078
_cell_angle_gamma  90.00000
_cell_volume       79.04577
_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
  H1 H 0.68686 0.99568 0.37364 1.00000
  H2 H 0.31314 0.00432 0.62636 1.00000
  H3 H 0.31314 0.49568 0.62636 1.00000
  H4 H 0.68686 0.50432 0.37364 1.00000
  H5 H 0.07416 0.25000 0.14824 1.00000
  H6 H 0.92584 0.75000 0.85176 1.00000
  Co1 Co 0.57289 0.25000 0.14591 1.00000
  Co2 Co 0.42711 0.75000 0.85409 1.00000
  Zr1 Zr 0.86555 0.25000 0.73175 1.00000
  Zr2 Zr 0.13445 0.75000 0.26825 1.00000
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