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ZrCr(H3Pt)2

Alexandria ALEX

Alex-ID: agm007732461 · Space group: C2/c (#15)

Basic Information

Formula
ZrCr(H3Pt)2
Alex-ID
agm007732461
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
174.14
ų
Cell a
5.7649
Å
Cell b
5.7649
Å
Cell c
5.4729
Å
α angle
79.99
°
β angle
100.01
°
γ angle
82.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCr(H3Pt)2
Zr
2.00 · 10.0%
Cr
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.2445
eV/atom
Corrected total energy
-104.4630
eV
Raw total energy
-104.4630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
6.2837
Total magnetisation
5.6980
μB

Additional Information

Prototype ID

ABC2D6_567_spg15

Decomposition

Zr4H15 CrH ZrPt3 H2

Computed at

2025-05-27 18:14:05

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: agm007732461).

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 agm007732461
data_agm007732461
_cell_length_a     5.76494
_cell_length_b     5.76494
_cell_length_c     5.47295
_cell_angle_alpha  79.99247
_cell_angle_beta   100.00753
_cell_angle_gamma  82.84695
_cell_volume       174.13856
_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 0.18236 0.18236 0.25000 1.00000
  Zr2 Zr 0.81764 0.81764 0.75000 1.00000
  Cr1 Cr 0.58141 0.58141 0.25000 1.00000
  Cr2 Cr 0.41859 0.41859 0.75000 1.00000
  H1 H 0.54734 0.87863 0.38533 1.00000
  H2 H 0.87863 0.54734 0.11467 1.00000
  H3 H 0.45266 0.12137 0.61467 1.00000
  H4 H 0.12137 0.45266 0.88533 1.00000
  H5 H 0.83318 0.16798 0.44298 1.00000
  H6 H 0.16798 0.83318 0.05702 1.00000
  H7 H 0.16682 0.83202 0.55702 1.00000
  H8 H 0.83202 0.16682 0.94298 1.00000
  H9 H 0.46825 0.34064 0.10143 1.00000
  H10 H 0.34064 0.46825 0.39857 1.00000
  H11 H 0.53175 0.65936 0.89857 1.00000
  H12 H 0.65936 0.53175 0.60143 1.00000
  Pt1 Pt 0.94447 0.31732 0.67940 1.00000
  Pt2 Pt 0.31732 0.94447 0.82060 1.00000
  Pt3 Pt 0.05553 0.68268 0.32060 1.00000
  Pt4 Pt 0.68268 0.05553 0.17940 1.00000
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