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ZrSn(H3Pt)2

Alexandria ALEX

Alex-ID: agm008029338 · Space group: P-1 (#2)

Basic Information

Formula
ZrSn(H3Pt)2
Alex-ID
agm008029338
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.57
ų
Cell a
4.2383
Å
Cell b
6.8104
Å
Cell c
7.6002
Å
α angle
107.16
°
β angle
95.53
°
γ angle
93.89
°

Composition

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

Energy & Stability

Energy above hull
0.1949
eV/atom
Formation energy
-0.1876
eV/atom
Corrected total energy
-92.0821
eV
Raw total energy
-92.0821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
3.3518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_755_spg15

Decomposition

Zr4H15 ZrPt3 SnPt H2

Computed at

2025-05-27 21:14:22

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: agm008029338).

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 agm008029338
data_agm008029338
_cell_length_a     4.23833
_cell_length_b     6.81035
_cell_length_c     7.60016
_cell_angle_alpha  107.15581
_cell_angle_beta   95.53256
_cell_angle_gamma  93.89237
_cell_volume       207.56501
_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 0.20098 0.84017 0.20175 1.00000
  Zr2 Zr 0.79902 0.15983 0.79825 1.00000
  Sn1 Sn 0.25508 0.41563 0.63318 1.00000
  Sn2 Sn 0.74492 0.58437 0.36682 1.00000
  H1 H 0.26613 0.09080 0.69215 1.00000
  H2 H 0.45834 0.33086 0.97138 1.00000
  H3 H 0.73387 0.90920 0.30785 1.00000
  H4 H 0.54166 0.66914 0.02862 1.00000
  H5 H 0.05702 0.88628 0.86130 1.00000
  H6 H 0.47286 0.09530 0.14815 1.00000
  H7 H 0.94298 0.11372 0.13870 1.00000
  H8 H 0.52714 0.90470 0.85185 1.00000
  H9 H 0.39175 0.81387 0.45547 1.00000
  H10 H 0.06694 0.51496 0.14555 1.00000
  H11 H 0.60825 0.18613 0.54453 1.00000
  H12 H 0.93306 0.48504 0.85445 1.00000
  Pt1 Pt 0.74523 0.70493 0.86380 1.00000
  Pt2 Pt 0.80458 0.17333 0.35963 1.00000
  Pt3 Pt 0.25477 0.29507 0.13620 1.00000
  Pt4 Pt 0.19542 0.82667 0.64037 1.00000
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