Navigation

HEAS Data Platform · Materials Science Database

Pm2CdSnAu4

Alexandria ALEX

Alex-ID: agm030994429 · Space group: R-3m (#166)

Basic Information

Formula
Pm2CdSnAu4
Alex-ID
agm030994429
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.91
ų
Cell a
8.6922
Å
Cell b
8.6922
Å
Cell c
8.6922
Å
α angle
33.68
°
β angle
33.68
°
γ angle
33.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2CdSnAu4
Pm
2.00 · 25.0%
Cd
1.00 · 12.5%
Sn
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.6779
eV/atom
Corrected total energy
-32.9605
eV
Raw total energy
-32.9605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

PmCdAu2 Pm(CdAu2)2 PmAu3 PmSnAu

Computed at

2024-11-01 16:28:41.066800

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: agm030994429).

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 agm030994429
data_agm030994429
_cell_length_a     8.69218
_cell_length_b     8.69218
_cell_length_c     8.69218
_cell_angle_alpha  33.67773
_cell_angle_beta   33.67773
_cell_angle_gamma  33.67773
_cell_volume       179.90857
_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 0.75082 0.75082 0.75082 1.00000
  Pm2 Pm 0.24918 0.24918 0.24918 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.37363 0.37363 0.37363 1.00000
  Au2 Au 0.87792 0.87792 0.87792 1.00000
  Au3 Au 0.12208 0.12208 0.12208 1.00000
  Au4 Au 0.62637 0.62637 0.62637 1.00000
Get direct link