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Pm2BePt6

Alexandria ALEX

Alex-ID: agm005751930 · Space group: R-3m (#166)

Basic Information

Formula
Pm2BePt6
Alex-ID
agm005751930
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.33
ų
Cell a
6.1449
Å
Cell b
6.1449
Å
Cell c
6.0484
Å
α angle
58.87
°
β angle
58.87
°
γ angle
58.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2BePt6
Pm
2.00 · 22.2%
Be
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9402
eV/atom
Corrected total energy
-58.2173
eV
Raw total energy
-58.2173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0928
eV
DOS at Fermi level
2.0194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

Pm2BePt6

Computed at

2023-07-06 11:46:11.800242

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: agm005751930).

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 agm005751930
data_agm005751930
_cell_length_a     6.14490
_cell_length_b     6.14490
_cell_length_c     6.04842
_cell_angle_alpha  58.87251
_cell_angle_beta   58.87251
_cell_angle_gamma  58.86902
_cell_volume       157.33336
_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
  Pm1 Pm 0.24969 0.24969 0.24282 1.00000
  Pm2 Pm 0.75031 0.75031 0.75718 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.23826 0.23826 0.75468 1.00000
  Pt2 Pt 0.23454 0.75857 0.24088 1.00000
  Pt3 Pt 0.76546 0.24143 0.75912 1.00000
  Pt4 Pt 0.75857 0.23454 0.24088 1.00000
  Pt5 Pt 0.24143 0.76546 0.75912 1.00000
  Pt6 Pt 0.76174 0.76174 0.24532 1.00000
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