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BaPm(H3Pt)2

Alexandria ALEX

Alex-ID: agm004945992 · Space group: C2/c (#15)

Basic Information

Formula
BaPm(H3Pt)2
Alex-ID
agm004945992
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
280.45
ų
Cell a
6.3917
Å
Cell b
6.3917
Å
Cell c
7.5299
Å
α angle
107.14
°
β angle
107.14
°
γ angle
88.02
°

Composition

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

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-0.5802
eV/atom
Corrected total energy
-88.1798
eV
Raw total energy
-88.1798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
4.3832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_559_spg15

Decomposition

BaH4Pt PmPt2 PmH3 BaH6Pt

Computed at

2022-07-23 11:57:09.304373

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: agm004945992).

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 agm004945992
data_agm004945992
_cell_length_a     6.39165
_cell_length_b     6.39165
_cell_length_c     7.52986
_cell_angle_alpha  107.13586
_cell_angle_beta   107.13586
_cell_angle_gamma  88.02185
_cell_volume       280.45310
_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 0.09631 0.90369 0.25000 1.00000
  Ba2 Ba 0.90369 0.09631 0.75000 1.00000
  Pm1 Pm 0.56678 0.43322 0.25000 1.00000
  Pm2 Pm 0.43322 0.56678 0.75000 1.00000
  H1 H 0.89234 0.27505 0.22213 1.00000
  H2 H 0.72495 0.10766 0.27787 1.00000
  H3 H 0.10766 0.72495 0.77787 1.00000
  H4 H 0.27505 0.89234 0.72213 1.00000
  H5 H 0.16022 0.39254 0.13345 1.00000
  H6 H 0.60746 0.83978 0.36655 1.00000
  H7 H 0.83978 0.60746 0.86655 1.00000
  H8 H 0.39254 0.16022 0.63345 1.00000
  H9 H 0.32337 0.63018 0.44807 1.00000
  H10 H 0.36982 0.67663 0.05193 1.00000
  H11 H 0.67663 0.36982 0.55193 1.00000
  H12 H 0.63018 0.32337 0.94807 1.00000
  Pt1 Pt 0.45331 0.09769 0.84327 1.00000
  Pt2 Pt 0.90231 0.54669 0.65673 1.00000
  Pt3 Pt 0.54669 0.90231 0.15673 1.00000
  Pt4 Pt 0.09769 0.45331 0.34327 1.00000
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