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Pr2Mg3Cd

Alexandria ALEX

Alex-ID: agm031211331 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr2Mg3Cd
Alex-ID
agm031211331
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.83
ų
Cell a
6.1079
Å
Cell b
6.1079
Å
Cell c
6.1079
Å
α angle
59.92
°
β angle
59.92
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Mg3Cd
Pr
2.00 · 33.3%
Mg
3.00 · 50.0%
Cd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.1867
eV/atom
Corrected total energy
-16.3957
eV
Raw total energy
-16.3957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
5.1553
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2032_spg146

Decomposition

Pr4Mg3Cd Pr2(MgCd)3 PrMg3

Computed at

2025-04-15 06:43:56

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: agm031211331).

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 agm031211331
data_agm031211331
_cell_length_a     6.10790
_cell_length_b     6.10790
_cell_length_c     6.10790
_cell_angle_alpha  59.92027
_cell_angle_beta   59.92027
_cell_angle_gamma  59.92027
_cell_volume       160.83302
_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 0.37281 0.37281 0.37281 1.00000
  Pr2 Pr 0.62719 0.62719 0.62719 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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