Navigation

HEAS Data Platform · Materials Science Database

Pr3MgCd2

Alexandria ALEX

Alex-ID: agm033225063 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr3MgCd2
Alex-ID
agm033225063
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
352.78
ų
Cell a
5.4972
Å
Cell b
5.4972
Å
Cell c
13.4801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3MgCd2
Pr
6.00 · 50.0%
Mg
2.00 · 16.7%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.2465
eV/atom
Corrected total energy
-38.5450
eV
Raw total energy
-38.5450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
14.1186
Total magnetisation
0.0185
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Pr3MgCd2

Computed at

2024-11-02 01:40:22.806384

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: agm033225063).

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 agm033225063
data_agm033225063
_cell_length_a     5.49722
_cell_length_b     5.49722
_cell_length_c     13.48009
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       352.78409
_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
  Pr1 Pr 0.33333 0.66667 0.41771 1.00000
  Pr2 Pr 0.66667 0.33333 0.08112 1.00000
  Pr3 Pr 0.00000 0.00000 0.75143 1.00000
  Pr4 Pr 0.00000 0.00000 0.24857 1.00000
  Pr5 Pr 0.33333 0.66667 0.91888 1.00000
  Pr6 Pr 0.66667 0.33333 0.58229 1.00000
  Mg1 Mg 0.33333 0.66667 0.66835 1.00000
  Mg2 Mg 0.66667 0.33333 0.33165 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.33333 0.66667 0.17214 1.00000
  Cd3 Cd 0.66667 0.33333 0.82786 1.00000
  Cd4 Cd 0.00000 0.00000 0.00000 1.00000
Get direct link