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ZrCr2(CoH4)3

Alexandria ALEX

Alex-ID: agm006644298 · Space group: C2/m (#12)

Basic Information

Formula
ZrCr2(CoH4)3
Alex-ID
agm006644298
Elements
4
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.35
ų
Cell a
5.4337
Å
Cell b
5.4337
Å
Cell c
5.6956
Å
α angle
61.56
°
β angle
118.44
°
γ angle
110.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCr2(CoH4)3
Zr
1.00 · 5.6%
Cr
2.00 · 11.1%
Co
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-0.0299
eV/atom
Corrected total energy
-88.5809
eV
Raw total energy
-88.5809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.1481
Total magnetisation
10.4855
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

ZrCoH6 CrH H2 CoH

Computed at

2025-05-27 13:18:06

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: agm006644298).

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 agm006644298
data_agm006644298
_cell_length_a     5.43373
_cell_length_b     5.43373
_cell_length_c     5.69562
_cell_angle_alpha  61.55786
_cell_angle_beta   118.44214
_cell_angle_gamma  110.50267
_cell_volume       128.35268
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.57637 0.42363 0.30572 1.00000
  Cr2 Cr 0.42363 0.57637 0.69428 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  H1 H 0.29477 0.70523 0.13832 1.00000
  H2 H 0.83108 0.16892 0.54391 1.00000
  H3 H 0.88843 0.55180 0.18473 1.00000
  H4 H 0.24877 0.16982 0.72106 1.00000
  H5 H 0.44820 0.11157 0.18473 1.00000
  H6 H 0.83018 0.75123 0.72106 1.00000
  H7 H 0.70523 0.29477 0.86168 1.00000
  H8 H 0.16892 0.83108 0.45609 1.00000
  H9 H 0.11157 0.44820 0.81527 1.00000
  H10 H 0.75123 0.83018 0.27894 1.00000
  H11 H 0.55180 0.88843 0.81527 1.00000
  H12 H 0.16982 0.24877 0.27894 1.00000
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