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Pr2ErMg5Cd2

Alexandria ALEX

Alex-ID: agm005137045 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pr2ErMg5Cd2
Alex-ID
agm005137045
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
529.08
ų
Cell a
4.6920
Å
Cell b
10.6189
Å
Cell c
10.6189
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ErMg5Cd2
Pr
4.00 · 20.0%
Er
2.00 · 10.0%
Mg
10.00 · 50.0%
Cd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.1589
eV/atom
Corrected total energy
-51.0802
eV
Raw total energy
-51.0802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
12.1588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Pr2(MgCd)3 ErCd PrMg3

Computed at

2022-07-14 23:16:54.153680

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: agm005137045).

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 agm005137045
data_agm005137045
_cell_length_a     4.69203
_cell_length_b     10.61890
_cell_length_c     10.61890
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       529.07753
_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 0.00000 0.68026 0.18026 1.00000
  Pr2 Pr 0.00000 0.31974 0.81974 1.00000
  Pr3 Pr 0.00000 0.18026 0.31974 1.00000
  Pr4 Pr 0.00000 0.81974 0.68026 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50000 0.20993 0.05901 1.00000
  Mg2 Mg 0.50000 0.79007 0.94099 1.00000
  Mg3 Mg 0.50000 0.05901 0.79007 1.00000
  Mg4 Mg 0.50000 0.70993 0.44099 1.00000
  Mg5 Mg 0.50000 0.94099 0.20993 1.00000
  Mg6 Mg 0.50000 0.29007 0.55901 1.00000
  Mg7 Mg 0.50000 0.55901 0.70993 1.00000
  Mg8 Mg 0.50000 0.44099 0.29007 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.11491 0.61491 1.00000
  Cd2 Cd 0.00000 0.88509 0.38509 1.00000
  Cd3 Cd 0.00000 0.61491 0.88509 1.00000
  Cd4 Cd 0.00000 0.38509 0.11491 1.00000
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