Navigation

HEAS Data Platform · Materials Science Database

Pm2CdPt

Alexandria ALEX

Alex-ID: agm005656991 · Space group: Pmma (#51)

Basic Information

Formula
Pm2CdPt
Alex-ID
agm005656991
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
204.15
ų
Cell a
3.6932
Å
Cell b
7.3349
Å
Cell c
7.5362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2CdPt
Pm
4.00 · 50.0%
Cd
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.6977
eV/atom
Corrected total energy
-38.6070
eV
Raw total energy
-38.6070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.9532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_277_spg51

Decomposition

Pm5Pt3 Pm11Cd9Pt4 PmPt

Computed at

2023-07-11 21:16:06.401857

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: agm005656991).

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 agm005656991
data_agm005656991
_cell_length_a     3.69323
_cell_length_b     7.33488
_cell_length_c     7.53618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.15057
_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 0.99343 0.22444 1.00000
  Pm2 Pm 0.50000 0.00657 0.77556 1.00000
  Pm3 Pm 0.50000 0.49343 0.77556 1.00000
  Pm4 Pm 0.50000 0.50657 0.22444 1.00000
  Cd1 Cd 0.00000 0.25000 0.48583 1.00000
  Cd2 Cd 0.00000 0.75000 0.51417 1.00000
  Pt1 Pt 0.00000 0.25000 0.03281 1.00000
  Pt2 Pt 0.00000 0.75000 0.96719 1.00000
Get direct link