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MnZn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007586816 · Space group: P1 (#1)

Basic Information

Formula
MnZn(H4Pt)2
Alex-ID
agm007586816
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
109.76
ų
Cell a
4.8096
Å
Cell b
4.6214
Å
Cell c
5.5879
Å
α angle
93.64
°
β angle
91.78
°
γ angle
117.43
°

Composition

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

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-0.0391
eV/atom
Corrected total energy
-49.0115
eV
Raw total energy
-49.0115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
1.7379
Total magnetisation
4.1008
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

MnZnPt2 H2

Computed at

2024-02-09 12:30:43

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: agm007586816).

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 agm007586816
data_agm007586816
_cell_length_a     4.80957
_cell_length_b     4.62140
_cell_length_c     5.58786
_cell_angle_alpha  93.63826
_cell_angle_beta   91.78468
_cell_angle_gamma  117.43223
_cell_volume       109.75736
_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
  Mn1 Mn 0.93696 0.95570 0.04057 1.00000
  Zn1 Zn 0.92108 0.79909 0.51797 1.00000
  H1 H 0.77797 0.15044 0.32487 1.00000
  H2 H 0.93619 0.51637 0.02321 1.00000
  H3 H 0.19908 0.65262 0.59858 1.00000
  H4 H 0.46538 0.00386 0.94190 1.00000
  H5 H 0.08566 0.18006 0.75182 1.00000
  H6 H 0.40703 0.57126 0.17060 1.00000
  H7 H 0.62790 0.65929 0.74018 1.00000
  H8 H 0.25964 0.09448 0.33337 1.00000
  Pt1 Pt 0.29012 0.58912 0.86697 1.00000
  Pt2 Pt 0.59298 0.32771 0.18995 1.00000
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