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Pr4Mg3Cd

Alexandria ALEX

Alex-ID: agm047770144 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pr4Mg3Cd
Alex-ID
agm047770144
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
237.60
ų
Cell a
5.5118
Å
Cell b
5.5118
Å
Cell c
7.8212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Mg3Cd
Pr
4.00 · 50.0%
Mg
3.00 · 37.5%
Cd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.1655
eV/atom
Corrected total energy
-26.1669
eV
Raw total energy
-26.1669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_248_spg123

Decomposition

Pr4Mg3Cd

Computed at

2024-10-27 02:55:46.079070

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: agm047770144).

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 agm047770144
data_agm047770144
_cell_length_a     5.51175
_cell_length_b     5.51175
_cell_length_c     7.82121
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.60382
_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 0.50000 0.00000 0.24966 1.00000
  Pr2 Pr 0.50000 0.00000 0.75034 1.00000
  Pr3 Pr 0.00000 0.50000 0.24966 1.00000
  Pr4 Pr 0.00000 0.50000 0.75034 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
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