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BaMg(H3Pt)2

Alexandria ALEX

Alex-ID: agm007472629 · Space group: C2/c (#15)

Basic Information

Formula
BaMg(H3Pt)2
Alex-ID
agm007472629
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
267.15
ų
Cell a
7.0052
Å
Cell b
7.0052
Å
Cell c
6.6157
Å
α angle
74.96
°
β angle
74.96
°
γ angle
111.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg(H3Pt)2
Ba
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.5038
eV/atom
Corrected total energy
-80.3398
eV
Raw total energy
-80.3398
eV

Electronic Structure

Indirect band gap
1.2110
eV
Direct band gap
1.3668
eV
DOS at Fermi level
-0.0028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_484_spg15

Decomposition

BaH6Pt MgPt

Computed at

2024-02-08 04:06:45

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: agm007472629).

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 agm007472629
data_agm007472629
_cell_length_a     7.00522
_cell_length_b     7.00522
_cell_length_c     6.61569
_cell_angle_alpha  74.96193
_cell_angle_beta   74.96193
_cell_angle_gamma  111.82068
_cell_volume       267.15396
_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
  Ba1 Ba 0.36438 0.63562 0.25000 1.00000
  Ba2 Ba 0.63562 0.36438 0.75000 1.00000
  Mg1 Mg 0.83246 0.16754 0.25000 1.00000
  Mg2 Mg 0.16754 0.83246 0.75000 1.00000
  H1 H 0.04996 0.81868 0.07219 1.00000
  H2 H 0.18132 0.95004 0.42781 1.00000
  H3 H 0.95004 0.18132 0.92781 1.00000
  H4 H 0.81868 0.04996 0.57219 1.00000
  H5 H 0.67113 0.75160 0.45779 1.00000
  H6 H 0.24840 0.32887 0.04221 1.00000
  H7 H 0.32887 0.24840 0.54221 1.00000
  H8 H 0.75160 0.67113 0.95779 1.00000
  H9 H 0.53789 0.07986 0.15332 1.00000
  H10 H 0.92014 0.46211 0.34668 1.00000
  H11 H 0.46211 0.92014 0.84668 1.00000
  H12 H 0.07986 0.53789 0.65332 1.00000
  Pt1 Pt 0.56651 0.83157 0.65547 1.00000
  Pt2 Pt 0.16843 0.43349 0.84453 1.00000
  Pt3 Pt 0.43349 0.16843 0.34453 1.00000
  Pt4 Pt 0.83157 0.56651 0.15547 1.00000
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