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PmBePt2

Alexandria ALEX

Alex-ID: agm005776557 · Space group: P6_222 (#180)

Basic Information

Formula
PmBePt2
Alex-ID
agm005776557
Elements
3
Sites
12
Space group
P6_222 (#180)
Crystal system
hexagonal
Volume
217.35
ų
Cell a
5.8520
Å
Cell b
5.8520
Å
Cell c
7.3286
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmBePt2
Pm
3.00 · 25.0%
Be
3.00 · 25.0%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.9129
eV/atom
Corrected total energy
-72.9129
eV
Raw total energy
-72.9129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_436_spg180

Decomposition

PmBe2Pt3 PmPt

Computed at

2023-07-11 19:40:05.482676

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: agm005776557).

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 agm005776557
data_agm005776557
_cell_length_a     5.85201
_cell_length_b     5.85200
_cell_length_c     7.32863
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       217.35169
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.16667 1.00000
  Pm3 Pm 0.50000 0.50000 0.83333 1.00000
  Be1 Be 0.00000 0.50000 0.66667 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Be3 Be 0.50000 0.50000 0.33333 1.00000
  Pt1 Pt 0.73207 0.86604 0.16667 1.00000
  Pt2 Pt 0.86604 0.73207 0.50000 1.00000
  Pt3 Pt 0.13396 0.86604 0.83333 1.00000
  Pt4 Pt 0.13396 0.26793 0.50000 1.00000
  Pt5 Pt 0.86604 0.13396 0.83333 1.00000
  Pt6 Pt 0.26793 0.13396 0.16667 1.00000
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