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MnZn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007465313 · Space group: P-4m2 (#115)

Basic Information

Formula
MnZn(H4Pt)2
Alex-ID
agm007465313
Elements
4
Sites
12
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
111.22
ų
Cell a
3.7803
Å
Cell b
3.7808
Å
Cell c
7.7821
Å
α angle
90.04
°
β angle
90.16
°
γ angle
90.20
°

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
0.0783
eV/atom
Formation energy
-0.0814
eV/atom
Corrected total energy
-49.5184
eV
Raw total energy
-49.5184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
0.6738
Total magnetisation
4.7858
μB

Additional Information

Prototype ID

ABC2D8_165_spg5

Decomposition

MnZnPt2 H2

Computed at

2025-05-27 08:08:36

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: agm007465313).

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 agm007465313
data_agm007465313
_cell_length_a     3.78025
_cell_length_b     3.78079
_cell_length_c     7.78205
_cell_angle_alpha  90.03618
_cell_angle_beta   90.15611
_cell_angle_gamma  90.20115
_cell_volume       111.22253
_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 0.20516 0.20819 0.99994 1.00000
  Zn1 Zn 0.70902 0.70890 0.49997 1.00000
  H1 H 0.70786 0.20866 0.47131 1.00000
  H2 H 0.70581 0.20794 0.03815 1.00000
  H3 H 0.20890 0.70771 0.52871 1.00000
  H4 H 0.21340 0.70820 0.96186 1.00000
  H5 H 0.20975 0.20828 0.74246 1.00000
  H6 H 0.70638 0.70832 0.24517 1.00000
  H7 H 0.70973 0.70861 0.75486 1.00000
  H8 H 0.20706 0.20854 0.25755 1.00000
  Pt1 Pt 0.20995 0.70824 0.74473 1.00000
  Pt2 Pt 0.70699 0.20841 0.25530 1.00000
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