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Pm4BiPt2

Alexandria ALEX

Alex-ID: agm003458028 · Space group: I-42d (#122)

Basic Information

Formula
Pm4BiPt2
Alex-ID
agm003458028
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
402.09
ų
Cell a
8.0798
Å
Cell b
8.0795
Å
Cell c
8.0321
Å
α angle
108.52
°
β angle
108.55
°
γ angle
111.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4BiPt2
Pm
8.00 · 57.1%
Bi
2.00 · 14.3%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.8501
eV/atom
Corrected total energy
-82.0207
eV
Raw total energy
-82.0207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.6600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_907_spg5

Decomposition

Pm5Pt3 Pm5Bi3 PmPt

Computed at

2022-02-18 20:18:35.391596

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: agm003458028).

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 agm003458028
data_agm003458028
_cell_length_a     8.07978
_cell_length_b     8.07953
_cell_length_c     8.03213
_cell_angle_alpha  108.52174
_cell_angle_beta   108.54630
_cell_angle_gamma  111.59789
_cell_volume       402.08899
_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 0.85562 0.24526 0.25764 1.00000
  Pm2 Pm 0.26851 0.50475 0.11549 1.00000
  Pm3 Pm 0.98756 0.59800 0.74238 1.00000
  Pm4 Pm 0.75484 0.01869 0.61561 1.00000
  Pm5 Pm 0.40310 0.13924 0.38437 1.00000
  Pm6 Pm 0.38918 0.15297 0.88445 1.00000
  Pm7 Pm 0.49506 0.60538 0.75762 1.00000
  Pm8 Pm 0.84792 0.73756 0.24249 1.00000
  Bi1 Bi 0.24980 0.74973 0.50002 1.00000
  Bi2 Bi 0.99936 0.99941 0.00001 1.00000
  Pt1 Pt 0.72266 0.37596 0.84905 1.00000
  Pt2 Pt 0.52693 0.87365 0.15098 1.00000
  Pt3 Pt 0.62589 0.47243 0.34879 1.00000
  Pt4 Pt 0.12356 0.27697 0.65109 1.00000
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