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BaCa(H4Pt)2

Alexandria ALEX

Alex-ID: agm007397679 · Space group: C2 (#5)

Basic Information

Formula
BaCa(H4Pt)2
Alex-ID
agm007397679
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
147.53
ų
Cell a
4.7541
Å
Cell b
4.9533
Å
Cell c
7.7743
Å
α angle
94.33
°
β angle
107.77
°
γ angle
118.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa(H4Pt)2
Ba
1.00 · 8.3%
Ca
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.6030
eV/atom
Corrected total energy
-49.2551
eV
Raw total energy
-49.2551
eV

Electronic Structure

Indirect band gap
1.9854
eV
Direct band gap
2.3507
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

BaH4Pt CaH3Pt BaH6Pt

Computed at

2025-03-29 06:58:29

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: agm007397679).

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 agm007397679
data_agm007397679
_cell_length_a     4.75405
_cell_length_b     4.95328
_cell_length_c     7.77430
_cell_angle_alpha  94.32762
_cell_angle_beta   107.77030
_cell_angle_gamma  118.63326
_cell_volume       147.53376
_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 0.04382 0.49970 0.50004 1.00000
  Ca1 Ca 0.97101 0.00012 0.00008 1.00000
  H1 H 0.67502 0.09869 0.67939 1.00000
  H2 H 0.71347 0.60398 0.71061 1.00000
  H3 H 0.89725 0.90061 0.32005 1.00000
  H4 H 0.33924 0.95210 0.84862 1.00000
  H5 H 0.53944 0.04764 0.15078 1.00000
  H6 H 0.38528 0.45246 0.89644 1.00000
  H7 H 0.39933 0.39629 0.28980 1.00000
  H8 H 0.03775 0.54837 0.10424 1.00000
  Pt1 Pt 0.53091 0.27910 0.78510 1.00000
  Pt2 Pt 0.46749 0.72093 0.21486 1.00000
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