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Zr2CoH4

Alexandria ALEX

Alex-ID: agm003447672 · Space group: P2_1/m (#11)

Basic Information

Formula
Zr2CoH4
Alex-ID
agm003447672
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
135.18
ų
Cell a
5.4166
Å
Cell b
4.1196
Å
Cell c
6.6382
Å
α angle
90.00
°
β angle
114.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2CoH4
Zr
4.00 · 28.6%
Co
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
-0.4160
eV/atom
Corrected total energy
-80.1814
eV
Raw total energy
-80.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
4.0281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1229_spg11

Decomposition

Co ZrH2

Computed at

2022-02-17 16:32:03.266676

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: agm003447672).

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 agm003447672
data_agm003447672
_cell_length_a     5.41664
_cell_length_b     4.11960
_cell_length_c     6.63823
_cell_angle_alpha  90.00000
_cell_angle_beta   114.13040
_cell_angle_gamma  90.00000
_cell_volume       135.18417
_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 0.79353 0.75000 0.07272 1.00000
  Zr2 Zr 0.20647 0.25000 0.92728 1.00000
  Zr3 Zr 0.23019 0.25000 0.44067 1.00000
  Zr4 Zr 0.76981 0.75000 0.55933 1.00000
  Co1 Co 0.33339 0.75000 0.20280 1.00000
  Co2 Co 0.66661 0.25000 0.79720 1.00000
  H1 H 0.56187 0.48299 0.24236 1.00000
  H2 H 0.10865 0.75000 0.93433 1.00000
  H3 H 0.89135 0.25000 0.06567 1.00000
  H4 H 0.56187 0.01701 0.24236 1.00000
  H5 H 0.96867 0.25000 0.59507 1.00000
  H6 H 0.43813 0.98299 0.75764 1.00000
  H7 H 0.43813 0.51701 0.75764 1.00000
  H8 H 0.03133 0.75000 0.40493 1.00000
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