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KMgH4Pt

Alexandria ALEX

Alex-ID: agm007656108 · Space group: P2_1/m (#11)

Basic Information

Formula
KMgH4Pt
Alex-ID
agm007656108
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
197.11
ų
Cell a
5.1630
Å
Cell b
4.6454
Å
Cell c
8.2943
Å
α angle
82.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgH4Pt
K
2.00 · 14.3%
Mg
2.00 · 14.3%
H
8.00 · 57.1%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.4076
eV/atom
Corrected total energy
-49.1943
eV
Raw total energy
-49.1943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2303
eV
DOS at Fermi level
1.2345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1049_spg11

Decomposition

K2H6Pt MgH2 MgPt

Computed at

2024-02-08 21:31:30

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: agm007656108).

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 agm007656108
data_agm007656108
_cell_length_a     5.16303
_cell_length_b     4.64538
_cell_length_c     8.29428
_cell_angle_alpha  82.24869
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.11446
_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
  K1 K 0.75000 0.69514 0.85079 1.00000
  K2 K 0.25000 0.30486 0.14921 1.00000
  Mg1 Mg 0.75000 0.25354 0.47714 1.00000
  Mg2 Mg 0.25000 0.74646 0.52286 1.00000
  H1 H 0.56724 0.21862 0.70538 1.00000
  H2 H 0.06724 0.78138 0.29462 1.00000
  H3 H 0.43276 0.78138 0.29462 1.00000
  H4 H 0.93276 0.21862 0.70538 1.00000
  H5 H 0.75000 0.91849 0.11922 1.00000
  H6 H 0.25000 0.08151 0.88078 1.00000
  H7 H 0.75000 0.71393 0.51548 1.00000
  H8 H 0.25000 0.28607 0.48452 1.00000
  Pt1 Pt 0.75000 0.79616 0.31447 1.00000
  Pt2 Pt 0.25000 0.20384 0.68553 1.00000
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