Navigation

HEAS Data Platform · Materials Science Database

ZrCo4SiH3

Alexandria ALEX

Alex-ID: agm073029935 · Space group: R3m (#160)

Basic Information

Formula
ZrCo4SiH3
Alex-ID
agm073029935
Elements
4
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
87.15
ų
Cell a
5.1362
Å
Cell b
5.1362
Å
Cell c
5.1362
Å
α angle
56.10
°
β angle
56.10
°
γ angle
56.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCo4SiH3
Zr
1.00 · 11.1%
Co
4.00 · 44.4%
Si
1.00 · 11.1%
H
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2933
eV/atom
Formation energy
-0.1206
eV/atom
Corrected total energy
-53.2712
eV
Raw total energy
-53.2712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5940
Total magnetisation
0.0681
μB

Additional Information

Prototype ID

ABC3D4_184_spg160

Decomposition

Co2Si ZrCoH3 Co

Computed at

2024-10-28 22:58:55

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: agm073029935).

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 agm073029935
data_agm073029935
_cell_length_a     5.13617
_cell_length_b     5.13617
_cell_length_c     5.13617
_cell_angle_alpha  56.09647
_cell_angle_beta   56.09647
_cell_angle_gamma  56.09647
_cell_volume       87.14805
_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 0.02502 0.02502 0.02502 1.00000
  Co1 Co 0.36524 0.36524 0.84920 1.00000
  Co2 Co 0.36524 0.84920 0.36524 1.00000
  Co3 Co 0.84920 0.36524 0.36524 1.00000
  Co4 Co 0.37072 0.37072 0.37072 1.00000
  Si1 Si 0.79379 0.79379 0.79379 1.00000
  H1 H 0.14424 0.14424 0.53490 1.00000
  H2 H 0.14424 0.53490 0.14424 1.00000
  H3 H 0.53490 0.14424 0.14424 1.00000
Get direct link