Navigation

HEAS Data Platform · Materials Science Database

PmBe4SiPt2

Alexandria ALEX

Alex-ID: agm004789487 · Space group: R-3m (#166)

Basic Information

Formula
PmBe4SiPt2
Alex-ID
agm004789487
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.74
ų
Cell a
3.9466
Å
Cell b
3.9466
Å
Cell c
8.6629
Å
α angle
76.83
°
β angle
76.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmBe4SiPt2
Pm
1.00 · 12.5%
Be
4.00 · 50.0%
Si
1.00 · 12.5%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3440
eV/atom
Formation energy
-0.3966
eV/atom
Corrected total energy
-40.4271
eV
Raw total energy
-40.4271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

PmSiPt Be2Pt Be5Pt

Computed at

2022-07-17 22:44:47.229677

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: agm004789487).

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 agm004789487
data_agm004789487
_cell_length_a     3.94661
_cell_length_b     3.94661
_cell_length_c     8.66295
_cell_angle_alpha  76.83321
_cell_angle_beta   76.83321
_cell_angle_gamma  60.00000
_cell_volume       112.73950
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.41105 0.41105 0.76684 1.00000
  Be2 Be 0.87489 0.87489 0.37532 1.00000
  Be3 Be 0.12511 0.12511 0.62468 1.00000
  Be4 Be 0.58895 0.58895 0.23316 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.76449 0.76449 0.70654 1.00000
  Pt2 Pt 0.23551 0.23551 0.29346 1.00000
Get direct link