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ZrCr5H7

Alexandria ALEX

Alex-ID: agm007345643 · Space group: P1 (#1)

Basic Information

Formula
ZrCr5H7
Alex-ID
agm007345643
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
101.20
ų
Cell a
5.2323
Å
Cell b
5.2700
Å
Cell c
5.2727
Å
α angle
90.93
°
β angle
120.29
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCr5H7
Zr
1.00 · 7.7%
Cr
5.00 · 38.5%
H
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1828
eV/atom
Formation energy
-0.0465
eV/atom
Corrected total energy
-79.9471
eV
Raw total energy
-79.9471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.5721
Total magnetisation
1.6418
μB

Additional Information

Prototype ID

AB5C7_88_spg1

Decomposition

CrH ZrH2

Computed at

2025-05-27 05:43:02

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: agm007345643).

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 agm007345643
data_agm007345643
_cell_length_a     5.23226
_cell_length_b     5.26996
_cell_length_c     5.27265
_cell_angle_alpha  90.92566
_cell_angle_beta   120.29216
_cell_angle_gamma  120.17264
_cell_volume       101.19883
_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 0.06680 0.02875 0.20512 1.00000
  Cr1 Cr 0.30209 0.89158 0.83314 1.00000
  Cr2 Cr 0.56956 0.76593 0.46154 1.00000
  Cr3 Cr 0.84909 0.41180 0.83330 1.00000
  Cr4 Cr 0.83130 0.39472 0.34143 1.00000
  Cr5 Cr 0.29366 0.39958 0.82797 1.00000
  H1 H 0.45496 0.42121 0.21668 1.00000
  H2 H 0.46250 0.44628 0.59871 1.00000
  H3 H 0.54927 0.78408 0.10224 1.00000
  H4 H 0.75913 0.55001 0.05071 1.00000
  H5 H 0.03248 0.00776 0.58854 1.00000
  H6 H 0.59231 0.12797 0.45921 1.00000
  H7 H 0.23685 0.77034 0.48140 1.00000
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