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Pm2Be(GaPt2)2

Alexandria ALEX

Alex-ID: agm004567115 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm2Be(GaPt2)2
Alex-ID
agm004567115
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.24
ų
Cell a
6.0868
Å
Cell b
6.0868
Å
Cell c
6.0868
Å
α angle
96.58
°
β angle
116.28
°
γ angle
116.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Be(GaPt2)2
Pm
2.00 · 22.2%
Be
1.00 · 11.1%
Ga
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2055
eV/atom
Formation energy
-0.7768
eV/atom
Corrected total energy
-50.6294
eV
Raw total energy
-50.6294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

PmBe2Pt3 Pm3(GaPt)4 Pm(GaPt)2 PmGaPt2

Computed at

2022-06-20 07:30:23.185523

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: agm004567115).

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 agm004567115
data_agm004567115
_cell_length_a     6.08678
_cell_length_b     6.08678
_cell_length_c     6.08678
_cell_angle_alpha  96.57758
_cell_angle_beta   116.27793
_cell_angle_gamma  116.27793
_cell_volume       167.23613
_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 0.75000 0.25000 1.00000
  Pm2 Pm 0.50000 0.25000 0.75000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.68487 0.68487 1.00000
  Ga2 Ga 1.00000 0.31513 0.31513 1.00000
  Pt1 Pt 0.00000 0.74626 0.25374 1.00000
  Pt2 Pt 0.49253 0.74626 0.74626 1.00000
  Pt3 Pt 0.00000 0.25374 0.74626 1.00000
  Pt4 Pt 0.50747 0.25374 0.25374 1.00000
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