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Pm2AlPPt6

Alexandria ALEX

Alex-ID: agm004937232 · Space group: Pmmn (#59)

Basic Information

Formula
Pm2AlPPt6
Alex-ID
agm004937232
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
393.31
ų
Cell a
5.5823
Å
Cell b
8.2066
Å
Cell c
8.5854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2AlPPt6
Pm
4.00 · 20.0%
Al
2.00 · 10.0%
P
2.00 · 10.0%
Pt
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.9385
eV/atom
Corrected total energy
-129.1395
eV
Raw total energy
-129.1395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
10.0377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_405_spg59

Decomposition

Pm2(AlPt3)3 Pm2AlPt6 PmPPt3 PmPPt

Computed at

2022-07-17 17:55:25.025308

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: agm004937232).

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 agm004937232
data_agm004937232
_cell_length_a     5.58227
_cell_length_b     8.20659
_cell_length_c     8.58540
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.30910
_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 0.72646 0.26168 1.00000
  Pm2 Pm 0.00000 0.27354 0.76168 1.00000
  Pm3 Pm 0.50000 0.72646 0.73832 1.00000
  Pm4 Pm 0.00000 0.27354 0.23832 1.00000
  Al1 Al 0.00000 0.72196 0.50000 1.00000
  Al2 Al 0.50000 0.27804 0.00000 1.00000
  P1 P 0.50000 0.24162 0.50000 1.00000
  P2 P 0.00000 0.75838 0.00000 1.00000
  Pt1 Pt 0.50000 0.11801 0.25400 1.00000
  Pt2 Pt 0.50000 0.11801 0.74600 1.00000
  Pt3 Pt 0.00000 0.88199 0.24600 1.00000
  Pt4 Pt 0.00000 0.88199 0.75400 1.00000
  Pt5 Pt 0.24889 0.98445 0.50000 1.00000
  Pt6 Pt 0.75111 0.98445 0.50000 1.00000
  Pt7 Pt 0.25036 0.47335 0.50000 1.00000
  Pt8 Pt 0.74964 0.47335 0.50000 1.00000
  Pt9 Pt 0.75036 0.52665 0.00000 1.00000
  Pt10 Pt 0.24964 0.52665 0.00000 1.00000
  Pt11 Pt 0.25111 0.01555 0.00000 1.00000
  Pt12 Pt 0.74889 0.01555 0.00000 1.00000
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