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PmSc2CdAu4

Alexandria ALEX

Alex-ID: agm004795080 · Space group: R-3m (#166)

Basic Information

Formula
PmSc2CdAu4
Alex-ID
agm004795080
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
170.70
ų
Cell a
4.7805
Å
Cell b
4.7805
Å
Cell c
9.0555
Å
α angle
74.70
°
β angle
74.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSc2CdAu4
Pm
1.00 · 12.5%
Sc
2.00 · 25.0%
Cd
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-0.6673
eV/atom
Corrected total energy
-36.7850
eV
Raw total energy
-36.7850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

ScAu2 PmCdAu ScAu

Computed at

2023-01-29 00:14:27.910965

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: agm004795080).

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 agm004795080
data_agm004795080
_cell_length_a     4.78051
_cell_length_b     4.78051
_cell_length_c     9.05553
_cell_angle_alpha  74.69510
_cell_angle_beta   74.69510
_cell_angle_gamma  60.00000
_cell_volume       170.69534
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.76128 0.76128 0.71615 1.00000
  Sc2 Sc 0.23872 0.23872 0.28385 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.38861 0.38861 0.83418 1.00000
  Au2 Au 0.87903 0.87903 0.36291 1.00000
  Au3 Au 0.12097 0.12097 0.63709 1.00000
  Au4 Au 0.61139 0.61139 0.16582 1.00000
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