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Pm2TmPt3

Alexandria ALEX

Alex-ID: agm003417331 · Space group: Immm (#71)

Basic Information

Formula
Pm2TmPt3
Alex-ID
agm003417331
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
148.44
ų
Cell a
4.1440
Å
Cell b
5.8235
Å
Cell c
7.1140
Å
α angle
114.16
°
β angle
106.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2TmPt3
Pm
2.00 · 33.3%
Tm
1.00 · 16.7%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
-1.0664
eV/atom
Corrected total energy
-38.6351
eV
Raw total energy
-38.6351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

TmPt PmPt

Computed at

2022-02-13 22:18:24.895812

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: agm003417331).

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 agm003417331
data_agm003417331
_cell_length_a     4.14396
_cell_length_b     5.82348
_cell_length_c     7.11401
_cell_angle_alpha  114.16065
_cell_angle_beta   106.93303
_cell_angle_gamma  90.00000
_cell_volume       148.44367
_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 0.66857 0.16857 0.33714 1.00000
  Pm2 Pm 0.33143 0.83143 0.66286 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.34136 0.34136 0.68271 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.65864 0.65864 0.31729 1.00000
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