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Pm3Pt

Alexandria ALEX

Alex-ID: agm003296206 · Space group: I-42m (#121)

Basic Information

Formula
Pm3Pt
Alex-ID
agm003296206
Elements
2
Sites
16
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
455.82
ų
Cell a
6.1642
Å
Cell b
9.1349
Å
Cell c
9.1349
Å
α angle
83.46
°
β angle
70.28
°
γ angle
70.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Pt
Pm
12.00 · 75.0%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.5586
eV/atom
Corrected total energy
-90.2969
eV
Raw total energy
-90.2969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
22.7957
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_242_spg82

Decomposition

Pm3Pt

Computed at

2022-01-17 10:06:25.210631

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: agm003296206).

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 agm003296206
data_agm003296206
_cell_length_a     6.16424
_cell_length_b     9.13487
_cell_length_c     9.13487
_cell_angle_alpha  83.46328
_cell_angle_beta   70.28135
_cell_angle_gamma  70.28135
_cell_volume       455.82369
_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 0.34169 0.99960 0.81015 1.00000
  Pm2 Pm 0.15144 0.00040 0.18985 1.00000
  Pm3 Pm 0.84816 0.81015 0.00040 1.00000
  Pm4 Pm 0.65871 0.18985 0.99960 1.00000
  Pm5 Pm 0.50021 0.35630 0.64338 1.00000
  Pm6 Pm 0.49989 0.64370 0.35662 1.00000
  Pm7 Pm 0.85642 0.64338 0.64370 1.00000
  Pm8 Pm 0.14349 0.35662 0.35630 1.00000
  Pm9 Pm 0.99000 0.99967 0.58883 1.00000
  Pm10 Pm 0.57850 0.00033 0.41117 1.00000
  Pm11 Pm 0.42118 0.58883 0.00033 1.00000
  Pm12 Pm 0.01033 0.41117 0.99967 1.00000
  Pt1 Pt 0.00038 0.29765 0.70185 1.00000
  Pt2 Pt 0.99988 0.70235 0.29815 1.00000
  Pt3 Pt 0.29776 0.70185 0.70235 1.00000
  Pt4 Pt 0.70197 0.29815 0.29765 1.00000
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