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MgZr(H4Pt)2

Alexandria ALEX

Alex-ID: agm007456573 · Space group: C2/m (#12)

Basic Information

Formula
MgZr(H4Pt)2
Alex-ID
agm007456573
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.87
ų
Cell a
4.7120
Å
Cell b
4.3880
Å
Cell c
6.4885
Å
α angle
109.69
°
β angle
78.60
°
γ angle
117.53
°

Composition

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

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
-0.2896
eV/atom
Corrected total energy
-51.7121
eV
Raw total energy
-51.7121
eV

Electronic Structure

Indirect band gap
0.0162
eV
Direct band gap
0.2178
eV
DOS at Fermi level
1.1917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_193_spg2

Decomposition

Zr4H15 MgH6Pt ZrPt3 ZrH2

Computed at

2024-02-08 07:06:40

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: agm007456573).

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 agm007456573
data_agm007456573
_cell_length_a     4.71200
_cell_length_b     4.38802
_cell_length_c     6.48846
_cell_angle_alpha  109.68781
_cell_angle_beta   78.60411
_cell_angle_gamma  117.52744
_cell_volume       111.87393
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  H1 H 0.85700 0.00892 0.68698 1.00000
  H2 H 0.59895 0.65476 0.19264 1.00000
  H3 H 0.14300 0.99108 0.31302 1.00000
  H4 H 0.40105 0.34524 0.80736 1.00000
  H5 H 0.14143 0.46130 0.31479 1.00000
  H6 H 0.85857 0.53870 0.68521 1.00000
  H7 H 0.59841 0.13898 0.19353 1.00000
  H8 H 0.40159 0.86102 0.80647 1.00000
  Pt1 Pt 0.87550 0.56805 0.26156 1.00000
  Pt2 Pt 0.12450 0.43195 0.73844 1.00000
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