Navigation

HEAS Data Platform · Materials Science Database

Pm2PrYCd4

Alexandria ALEX

Alex-ID: agm026319082 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm2PrYCd4
Alex-ID
agm026319082
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.77
ų
Cell a
9.3800
Å
Cell b
9.3800
Å
Cell c
9.3800
Å
α angle
33.49
°
β angle
33.49
°
γ angle
33.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrYCd4
Pm
2.00 · 25.0%
Pr
1.00 · 12.5%
Y
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.3148
eV/atom
Corrected total energy
-26.9609
eV
Raw total energy
-26.9609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
10.4470
Total magnetisation
1.4959
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Pm2PrCd3 YCd

Computed at

2024-12-06 11:03:10

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: agm026319082).

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 agm026319082
data_agm026319082
_cell_length_a     9.37995
_cell_length_b     9.37995
_cell_length_c     9.37995
_cell_angle_alpha  33.48816
_cell_angle_beta   33.48816
_cell_angle_gamma  33.48816
_cell_volume       223.77054
_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 0.25067 0.25067 0.25067 1.00000
  Pm2 Pm 0.74933 0.74933 0.74933 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.62670 0.62670 0.62670 1.00000
  Cd2 Cd 0.12302 0.12302 0.12302 1.00000
  Cd3 Cd 0.87698 0.87698 0.87698 1.00000
  Cd4 Cd 0.37330 0.37330 0.37330 1.00000
Get direct link