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Pr3(MgCd)4

Alexandria ALEX

Alex-ID: agm005695058 · Space group: Immm (#71)

Basic Information

Formula
Pr3(MgCd)4
Alex-ID
agm005695058
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
292.27
ų
Cell a
4.7449
Å
Cell b
7.8305
Å
Cell c
9.1014
Å
α angle
115.48
°
β angle
105.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(MgCd)4
Pr
3.00 · 27.3%
Mg
4.00 · 36.4%
Cd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.2087
eV/atom
Corrected total energy
-26.7201
eV
Raw total energy
-26.7201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.0820
Total magnetisation
0.0044
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Pr2(MgCd)3 PrMgCd

Computed at

2023-06-29 20:57:30.982101

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: agm005695058).

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 agm005695058
data_agm005695058
_cell_length_a     4.74493
_cell_length_b     7.83048
_cell_length_c     9.10136
_cell_angle_alpha  115.47909
_cell_angle_beta   105.10992
_cell_angle_gamma  90.00000
_cell_volume       292.26933
_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 0.12072 0.12072 0.24144 1.00000
  Pr2 Pr 0.87928 0.87928 0.75856 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.32611 0.13258 0.65222 1.00000
  Mg2 Mg 0.67389 0.48036 0.34778 1.00000
  Mg3 Mg 0.67389 0.86742 0.34778 1.00000
  Mg4 Mg 0.32611 0.51964 0.65222 1.00000
  Cd1 Cd 0.21985 0.71985 0.43971 1.00000
  Cd2 Cd 0.78015 0.28015 0.56029 1.00000
  Cd3 Cd 0.50000 0.80701 1.00000 1.00000
  Cd4 Cd 0.50000 0.19299 0.00000 1.00000
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