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Pm2Dy2Pt3

Alexandria ALEX

Alex-ID: agm003304594 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Dy2Pt3
Alex-ID
agm003304594
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.20
ų
Cell a
4.1917
Å
Cell b
6.9373
Å
Cell c
7.2964
Å
α angle
99.47
°
β angle
89.96
°
γ angle
107.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy2Pt3
Pm
2.00 · 28.6%
Dy
2.00 · 28.6%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-0.9682
eV/atom
Corrected total energy
-43.7500
eV
Raw total energy
-43.7500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
4.7208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_98_spg12

Decomposition

Pm2Dy3Pt4 PmDyPt Pm5Pt3

Computed at

2022-02-03 20:22:55.187627

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: agm003304594).

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 agm003304594
data_agm003304594
_cell_length_a     4.19170
_cell_length_b     6.93732
_cell_length_c     7.29642
_cell_angle_alpha  99.47340
_cell_angle_beta   89.96118
_cell_angle_gamma  107.60624
_cell_volume       199.20453
_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 0.86559 0.73003 0.64181 1.00000
  Pm2 Pm 0.13441 0.26997 0.35819 1.00000
  Dy1 Dy 0.63038 0.26041 0.90779 1.00000
  Dy2 Dy 0.36962 0.73959 0.09221 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.76381 0.52813 0.25595 1.00000
  Pt3 Pt 0.23619 0.47187 0.74405 1.00000
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