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Pm2Tm3Pt4

Alexandria ALEX

Alex-ID: agm005678602 · Space group: P2_1/c (#14)

Basic Information

Formula
Pm2Tm3Pt4
Alex-ID
agm005678602
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
420.88
ų
Cell a
7.7035
Å
Cell b
7.5977
Å
Cell c
7.6371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Tm3Pt4
Pm
4.00 · 22.2%
Tm
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1725
eV/atom
Corrected total energy
-115.6410
eV
Raw total energy
-115.6410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Pm2Tm3Pt4

Computed at

2023-06-27 22:13:46.683539

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: agm005678602).

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 agm005678602
data_agm005678602
_cell_length_a     7.70350
_cell_length_b     7.59770
_cell_length_c     7.63705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.67955
_cell_volume       420.88025
_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 0.57717 0.19514 0.32276 1.00000
  Pm2 Pm 0.92283 0.80486 0.82276 1.00000
  Pm3 Pm 0.42283 0.80486 0.67724 1.00000
  Pm4 Pm 0.07717 0.19514 0.17724 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.74764 0.24553 0.83617 1.00000
  Tm4 Tm 0.75236 0.75447 0.33617 1.00000
  Tm5 Tm 0.25236 0.75447 0.16383 1.00000
  Tm6 Tm 0.24764 0.24553 0.66383 1.00000
  Pt1 Pt 0.85900 0.08974 0.53925 1.00000
  Pt2 Pt 0.64100 0.91026 0.03925 1.00000
  Pt3 Pt 0.14100 0.91026 0.46075 1.00000
  Pt4 Pt 0.35900 0.08974 0.96075 1.00000
  Pt5 Pt 0.86986 0.49722 0.13498 1.00000
  Pt6 Pt 0.63014 0.50278 0.63498 1.00000
  Pt7 Pt 0.13014 0.50278 0.86502 1.00000
  Pt8 Pt 0.36986 0.49722 0.36502 1.00000
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