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ZrZn4CrH6

Alexandria ALEX

Alex-ID: agm007017648 · Space group: P6/mmm (#191)

Basic Information

Formula
ZrZn4CrH6
Alex-ID
agm007017648
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
113.77
ų
Cell a
4.1757
Å
Cell b
4.1757
Å
Cell c
7.5341
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZn4CrH6
Zr
1.00 · 8.3%
Zn
4.00 · 33.3%
Cr
1.00 · 8.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3437
eV/atom
Formation energy
0.1478
eV/atom
Corrected total energy
-40.9489
eV
Raw total energy
-40.9489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3173
Total magnetisation
3.0533
μB

Additional Information

Prototype ID

ABC4D6_57_spg191

Decomposition

ZnH2 ZrH2 Zn CrH

Computed at

2025-04-29 17:13:43

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: agm007017648).

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 agm007017648
data_agm007017648
_cell_length_a     4.17571
_cell_length_b     4.17571
_cell_length_c     7.53411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       113.76871
_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 0.50000 1.00000
  Zn1 Zn 0.66667 0.33333 0.18467 1.00000
  Zn2 Zn 0.33333 0.66667 0.18467 1.00000
  Zn3 Zn 0.33333 0.66667 0.81533 1.00000
  Zn4 Zn 0.66667 0.33333 0.81533 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.39497 1.00000
  H2 H 0.50000 0.50000 0.60503 1.00000
  H3 H 0.50000 0.00000 0.39497 1.00000
  H4 H 0.00000 0.50000 0.39497 1.00000
  H5 H 0.50000 0.00000 0.60503 1.00000
  H6 H 0.00000 0.50000 0.60503 1.00000
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