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MgSc(H4Pt)2

Alexandria ALEX

Alex-ID: agm007455792 · Space group: C2/m (#12)

Basic Information

Formula
MgSc(H4Pt)2
Alex-ID
agm007455792
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.80
ų
Cell a
4.1833
Å
Cell b
4.8938
Å
Cell c
5.7508
Å
α angle
105.44
°
β angle
89.91
°
γ angle
115.24
°

Composition

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

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
-0.2735
eV/atom
Corrected total energy
-49.3022
eV
Raw total energy
-49.3022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

MgH6Pt ScH3 ScPt3

Computed at

2025-05-27 08:01:15

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: agm007455792).

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 agm007455792
data_agm007455792
_cell_length_a     4.18329
_cell_length_b     4.89380
_cell_length_c     5.75081
_cell_angle_alpha  105.43800
_cell_angle_beta   89.90541
_cell_angle_gamma  115.23765
_cell_volume       101.80336
_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 0.99997 0.00001 0.99999 1.00000
  Sc1 Sc 0.50089 0.00025 0.50010 1.00000
  H1 H 0.91869 0.83632 0.35669 1.00000
  H2 H 0.58404 0.16891 0.90221 1.00000
  H3 H 0.08232 0.16361 0.64335 1.00000
  H4 H 0.41435 0.83083 0.09791 1.00000
  H5 H 0.60374 0.68425 0.68303 1.00000
  H6 H 0.39693 0.31739 0.31745 1.00000
  H7 H 0.08207 0.68415 0.68263 1.00000
  H8 H 0.91701 0.31423 0.31672 1.00000
  Pt1 Pt 0.27100 0.54139 0.84581 1.00000
  Pt2 Pt 0.72898 0.45865 0.15411 1.00000
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