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Be2H5Pt2

Alexandria ALEX

Alex-ID: agm007133337 · Space group: C2/c (#15)

Basic Information

Formula
Be2H5Pt2
Alex-ID
agm007133337
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
176.76
ų
Cell a
6.5054
Å
Cell b
6.5054
Å
Cell c
6.5431
Å
α angle
64.02
°
β angle
64.02
°
γ angle
46.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2H5Pt2
Be
4.00 · 22.2%
H
10.00 · 55.6%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2733
eV/atom
Formation energy
-0.0583
eV/atom
Corrected total energy
-72.7037
eV
Raw total energy
-72.7037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
2.0282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_318_spg46

Decomposition

H2 BePt

Computed at

2024-01-27 16:12:55.713168

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: agm007133337).

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 agm007133337
data_agm007133337
_cell_length_a     6.50535
_cell_length_b     6.50535
_cell_length_c     6.54312
_cell_angle_alpha  64.01925
_cell_angle_beta   64.01925
_cell_angle_gamma  46.57467
_cell_volume       176.76137
_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
  Be1 Be 0.19601 0.65206 0.08372 1.00000
  Be2 Be 0.80399 0.34794 0.91628 1.00000
  Be3 Be 0.65206 0.19601 0.58372 1.00000
  Be4 Be 0.34794 0.80399 0.41628 1.00000
  H1 H 0.84132 0.58554 0.80182 1.00000
  H2 H 0.41446 0.15868 0.69818 1.00000
  H3 H 0.58554 0.84132 0.30182 1.00000
  H4 H 0.15868 0.41446 0.19818 1.00000
  H5 H 0.79602 0.88545 0.90103 1.00000
  H6 H 0.20398 0.11455 0.09897 1.00000
  H7 H 0.88545 0.79602 0.40103 1.00000
  H8 H 0.11455 0.20398 0.59897 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
  H10 H 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.01740 0.98260 0.75000 1.00000
  Pt4 Pt 0.98260 0.01740 0.25000 1.00000
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