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ZrMn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007307336 · Space group: P-1 (#2)

Basic Information

Formula
ZrMn(H4Pt)2
Alex-ID
agm007307336
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.14
ų
Cell a
3.6362
Å
Cell b
4.9248
Å
Cell c
6.4227
Å
α angle
78.46
°
β angle
80.76
°
γ angle
69.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMn(H4Pt)2
Zr
1.00 · 8.3%
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
-0.1375
eV/atom
Corrected total energy
-57.4619
eV
Raw total energy
-57.4619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
3.4658
Total magnetisation
3.7490
μB

Additional Information

Prototype ID

ABC2D8_1161_spg5

Decomposition

ZrMnH5 ZrPt3 MnH2 H2

Computed at

2024-02-09 12:07:09

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: agm007307336).

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 agm007307336
data_agm007307336
_cell_length_a     3.63621
_cell_length_b     4.92477
_cell_length_c     6.42267
_cell_angle_alpha  78.45525
_cell_angle_beta   80.75898
_cell_angle_gamma  69.65504
_cell_volume       105.13755
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.82815 0.24158 0.75198 1.00000
  H2 H 0.12373 0.60228 0.77856 1.00000
  H3 H 0.51973 0.94347 0.84688 1.00000
  H4 H 0.17185 0.75842 0.24802 1.00000
  H5 H 0.87627 0.39772 0.22144 1.00000
  H6 H 0.48027 0.05653 0.15312 1.00000
  H7 H 0.37256 0.26113 0.48998 1.00000
  H8 H 0.62744 0.73887 0.51002 1.00000
  Pt1 Pt 0.38412 0.39130 0.21534 1.00000
  Pt2 Pt 0.61588 0.60870 0.78466 1.00000
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