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Zr2H3Pt

Alexandria ALEX

Alex-ID: agm005806811 · Space group: C2/m (#12)

Basic Information

Formula
Zr2H3Pt
Alex-ID
agm005806811
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.00
ų
Cell a
3.3962
Å
Cell b
6.9895
Å
Cell c
6.7041
Å
α angle
114.12
°
β angle
90.00
°
γ angle
104.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2H3Pt
Zr
4.00 · 33.3%
H
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
-0.6363
eV/atom
Corrected total energy
-73.4432
eV
Raw total energy
-73.4432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
4.3147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_927_spg12

Decomposition

Zr7Pt10 ZrH2 ZrPt3

Computed at

2023-07-10 00:02:42.740639

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: agm005806811).

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 agm005806811
data_agm005806811
_cell_length_a     3.39616
_cell_length_b     6.98951
_cell_length_c     6.70410
_cell_angle_alpha  114.11952
_cell_angle_beta   90.00018
_cell_angle_gamma  104.06034
_cell_volume       140.00483
_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 0.46289 0.92578 0.71492 1.00000
  Zr2 Zr 0.53711 0.07422 0.28508 1.00000
  Zr3 Zr 0.78736 0.57472 0.26552 1.00000
  Zr4 Zr 0.21264 0.42528 0.73448 1.00000
  H1 H 0.30076 0.60152 0.49921 1.00000
  H2 H 0.92231 0.84462 0.54560 1.00000
  H3 H 0.59314 0.18627 0.63337 1.00000
  H4 H 0.40686 0.81373 0.36663 1.00000
  H5 H 0.07769 0.15538 0.45440 1.00000
  H6 H 0.69924 0.39848 0.50079 1.00000
  Pt1 Pt 0.88625 0.77251 0.96050 1.00000
  Pt2 Pt 0.11375 0.22749 0.03950 1.00000
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