Navigation

HEAS Data Platform · Materials Science Database

BeCdH6Pt

Alexandria ALEX

Alex-ID: agm007124872 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
BeCdH6Pt
Alex-ID
agm007124872
Elements
4
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
112.96
ų
Cell a
4.2984
Å
Cell b
4.2984
Å
Cell c
7.0594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCdH6Pt
Be
1.00 · 11.1%
Cd
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3061
eV/atom
Formation energy
0.1089
eV/atom
Corrected total energy
-29.1961
eV
Raw total energy
-29.1961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0527
eV
DOS at Fermi level
1.0526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_88_spg174

Decomposition

CdH4 BePt H2

Computed at

2024-01-27 22:39:33.199332

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: agm007124872).

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 agm007124872
data_agm007124872
_cell_length_a     4.29841
_cell_length_b     4.29841
_cell_length_c     7.05939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       112.95705
_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 0.66667 0.33333 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50016 0.00031 0.34154 1.00000
  H2 H 0.99969 0.49984 0.65846 1.00000
  H3 H 0.50016 0.49984 0.65846 1.00000
  H4 H 0.50016 0.00031 0.65846 1.00000
  H5 H 0.50016 0.49984 0.34154 1.00000
  H6 H 0.99969 0.49984 0.34154 1.00000
  Pt1 Pt 0.33333 0.66667 0.50000 1.00000
Get direct link