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KZr(H3Pt)2

Alexandria ALEX

Alex-ID: agm007706917 · Space group: C2/c (#15)

Basic Information

Formula
KZr(H3Pt)2
Alex-ID
agm007706917
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
207.01
ų
Cell a
6.2815
Å
Cell b
6.2815
Å
Cell c
5.4867
Å
α angle
95.11
°
β angle
95.11
°
γ angle
104.85
°

Composition

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

Energy & Stability

Energy above hull
0.2437
eV/atom
Formation energy
-0.2874
eV/atom
Corrected total energy
-88.2774
eV
Raw total energy
-88.2774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

Zr4H15 K2H8Pt ZrPt3 H2

Computed at

2024-02-08 18:07:36

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: agm007706917).

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 agm007706917
data_agm007706917
_cell_length_a     6.28146
_cell_length_b     6.28146
_cell_length_c     5.48672
_cell_angle_alpha  95.10879
_cell_angle_beta   95.10879
_cell_angle_gamma  104.85169
_cell_volume       207.01280
_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
  K1 K 0.44206 0.55794 0.25000 1.00000
  K2 K 0.55794 0.44206 0.75000 1.00000
  Zr1 Zr 0.86784 0.13216 0.25000 1.00000
  Zr2 Zr 0.13216 0.86784 0.75000 1.00000
  H1 H 0.08073 0.49261 0.35754 1.00000
  H2 H 0.50739 0.91927 0.14246 1.00000
  H3 H 0.91927 0.50739 0.64246 1.00000
  H4 H 0.49261 0.08073 0.85754 1.00000
  H5 H 0.81912 0.84436 0.52316 1.00000
  H6 H 0.15564 0.18088 0.97684 1.00000
  H7 H 0.18088 0.15564 0.47684 1.00000
  H8 H 0.84436 0.81912 0.02316 1.00000
  H9 H 0.76648 0.42566 0.17355 1.00000
  H10 H 0.57434 0.23352 0.32645 1.00000
  H11 H 0.23352 0.57434 0.82645 1.00000
  H12 H 0.42566 0.76648 0.67355 1.00000
  Pt1 Pt 0.66419 0.97422 0.70515 1.00000
  Pt2 Pt 0.02578 0.33581 0.79485 1.00000
  Pt3 Pt 0.33581 0.02578 0.29485 1.00000
  Pt4 Pt 0.97422 0.66419 0.20515 1.00000
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