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MgH8Pt4Rh

Alexandria ALEX

Alex-ID: agm006971245 · Space group: P1 (#1)

Basic Information

Formula
MgH8Pt4Rh
Alex-ID
agm006971245
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.42
ų
Cell a
5.7333
Å
Cell b
6.1038
Å
Cell c
5.7399
Å
α angle
122.63
°
β angle
83.04
°
γ angle
122.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH8Pt4Rh
Mg
1.00 · 7.1%
H
8.00 · 57.1%
Pt
4.00 · 28.6%
Rh
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.1173
eV/atom
Corrected total energy
-60.8584
eV
Raw total energy
-60.8584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_474_spg1

Decomposition

MgH6Pt H3Pt MgPt3 H8Rh3

Computed at

2024-03-26 09:09:39.118685

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: agm006971245).

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 agm006971245
data_agm006971245
_cell_length_a     5.73329
_cell_length_b     6.10380
_cell_length_c     5.73991
_cell_angle_alpha  122.62734
_cell_angle_beta   83.03951
_cell_angle_gamma  122.59122
_cell_volume       138.41806
_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 0.53120 0.46129 0.53985 1.00000
  H1 H 0.87585 0.24317 0.16120 1.00000
  H2 H 0.63642 0.75493 0.98569 1.00000
  H3 H 0.92621 0.73672 0.15607 1.00000
  H4 H 0.32613 0.86525 0.23897 1.00000
  H5 H 0.99626 0.78790 0.67747 1.00000
  H6 H 0.26054 0.40777 0.21683 1.00000
  H7 H 0.36503 0.15153 0.71011 1.00000
  H8 H 0.90707 0.21470 0.62748 1.00000
  Pt1 Pt 0.04566 0.48320 0.53802 1.00000
  Pt2 Pt 0.55585 0.47611 0.06107 1.00000
  Pt3 Pt 0.52970 0.95816 0.52728 1.00000
  Pt4 Pt 0.50896 0.97375 0.01723 1.00000
  Rh1 Rh 0.03510 0.98550 0.04273 1.00000
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