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Pm3(YPt)2

Alexandria ALEX

Alex-ID: agm003309367 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(YPt)2
Alex-ID
agm003309367
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.79
ų
Cell a
3.8416
Å
Cell b
6.5209
Å
Cell c
9.1351
Å
α angle
114.06
°
β angle
90.00
°
γ angle
107.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(YPt)2
Pm
3.00 · 42.9%
Y
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.7089
eV/atom
Corrected total energy
-44.3164
eV
Raw total energy
-44.3164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6423
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

Pm3Pt Y2Pt

Computed at

2022-02-04 00:43:13.944811

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: agm003309367).

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 agm003309367
data_agm003309367
_cell_length_a     3.84159
_cell_length_b     6.52092
_cell_length_c     9.13512
_cell_angle_alpha  114.05676
_cell_angle_beta   90.00000
_cell_angle_gamma  107.13108
_cell_volume       197.79384
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.61424 0.22849 0.43450 1.00000
  Pm3 Pm 0.38576 0.77151 0.56550 1.00000
  Y1 Y 0.83400 0.66801 0.18635 1.00000
  Y2 Y 0.16600 0.33199 0.81365 1.00000
  Pt1 Pt 0.82402 0.64803 0.76514 1.00000
  Pt2 Pt 0.17598 0.35197 0.23486 1.00000
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