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Pr2Mg3Cd

Alexandria ALEX

Alex-ID: agm005667282 · Space group: Fmmm (#69)

Basic Information

Formula
Pr2Mg3Cd
Alex-ID
agm005667282
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
325.23
ų
Cell a
6.2637
Å
Cell b
6.2637
Å
Cell c
9.7172
Å
α angle
100.89
°
β angle
100.89
°
γ angle
114.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Mg3Cd
Pr
4.00 · 33.3%
Mg
6.00 · 50.0%
Cd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.1740
eV/atom
Corrected total energy
-32.6385
eV
Raw total energy
-32.6385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
9.1277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_862_spg69

Decomposition

Pr4Mg3Cd Pr2(MgCd)3 PrMg3

Computed at

2023-08-22 14:08:42.189196

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: agm005667282).

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 agm005667282
data_agm005667282
_cell_length_a     6.26368
_cell_length_b     6.26368
_cell_length_c     9.71717
_cell_angle_alpha  100.88725
_cell_angle_beta   100.88724
_cell_angle_gamma  114.45454
_cell_volume       325.22758
_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 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.74855 0.74855 1.00000 1.00000
  Pr3 Pr 0.75000 0.25000 0.50000 1.00000
  Pr4 Pr 0.25145 0.25145 0.00000 1.00000
  Mg1 Mg 0.66424 0.16847 0.83271 1.00000
  Mg2 Mg 0.83153 0.33576 0.16729 1.00000
  Mg3 Mg 0.33576 0.83153 0.16729 1.00000
  Mg4 Mg 0.16847 0.66424 0.83271 1.00000
  Mg5 Mg 0.83253 0.83253 0.66506 1.00000
  Mg6 Mg 0.16747 0.16747 0.33494 1.00000
  Cd1 Cd 0.33334 0.33334 0.66668 1.00000
  Cd2 Cd 0.66666 0.66666 0.33332 1.00000
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