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HfMg(H4Pt)2

Alexandria ALEX

Alex-ID: agm007468645 · Space group: P2/m (#10)

Basic Information

Formula
HfMg(H4Pt)2
Alex-ID
agm007468645
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
117.80
ų
Cell a
4.4605
Å
Cell b
4.7799
Å
Cell c
5.5345
Å
α angle
91.15
°
β angle
88.96
°
γ angle
93.01
°

Composition

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

Energy & Stability

Energy above hull
0.1825
eV/atom
Formation energy
-0.2423
eV/atom
Corrected total energy
-52.5494
eV
Raw total energy
-52.5494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0418
eV
DOS at Fermi level
1.8638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_620_spg2

Decomposition

Hf4H15 MgH6Pt HfMgH6 HfPt3

Computed at

2024-02-08 19:40:28

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: agm007468645).

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 agm007468645
data_agm007468645
_cell_length_a     4.46051
_cell_length_b     4.77986
_cell_length_c     5.53445
_cell_angle_alpha  91.14596
_cell_angle_beta   88.96175
_cell_angle_gamma  93.00522
_cell_volume       117.79505
_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
  Hf1 Hf 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.22702 0.23873 0.73949 1.00000
  H2 H 0.23998 0.74321 0.25182 1.00000
  H3 H 0.77298 0.76127 0.26051 1.00000
  H4 H 0.76002 0.25679 0.74818 1.00000
  H5 H 0.75866 0.24483 0.24598 1.00000
  H6 H 0.24134 0.75517 0.75402 1.00000
  H7 H 0.22877 0.22824 0.26555 1.00000
  H8 H 0.77123 0.77176 0.73445 1.00000
  Pt1 Pt 0.49992 0.49553 0.24782 1.00000
  Pt2 Pt 0.50008 0.50447 0.75218 1.00000
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