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PmPt3

Alexandria ALEX

Alex-ID: agm005542886 · Space group: R-3m (#166)

Basic Information

Formula
PmPt3
Alex-ID
agm005542886
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
230.08
ų
Cell a
5.4613
Å
Cell b
5.4613
Å
Cell c
9.4589
Å
α angle
89.93
°
β angle
106.80
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPt3
Pm
3.00 · 25.0%
Pt
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8904
eV/atom
Corrected total energy
-79.7288
eV
Raw total energy
-79.7288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_50_spg166

Decomposition

PmPt3

Computed at

2023-05-28 18:33:08.111417

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: agm005542886).

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 agm005542886
data_agm005542886
_cell_length_a     5.46127
_cell_length_b     5.46127
_cell_length_c     9.45893
_cell_angle_alpha  89.92571
_cell_angle_beta   106.79501
_cell_angle_gamma  120.11821
_cell_volume       230.07556
_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 0.27827 0.13920 0.41747 1.00000
  Pm2 Pm 0.72173 0.86080 0.58253 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.66759 0.08076 0.25408 1.00000
  Pt2 Pt 0.17332 0.58649 0.25408 1.00000
  Pt3 Pt 0.66722 0.58628 0.25350 1.00000
  Pt4 Pt 0.00000 0.50000 0.50000 1.00000
  Pt5 Pt 0.33343 0.66768 0.00111 1.00000
  Pt6 Pt 0.66657 0.33232 0.99889 1.00000
  Pt7 Pt 0.82668 0.41351 0.74592 1.00000
  Pt8 Pt 0.33241 0.91924 0.74592 1.00000
  Pt9 Pt 0.33278 0.41372 0.74650 1.00000
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