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Pr3Er2Mg5

Alexandria ALEX

Alex-ID: agm037726408 · Space group: R-3m (#166)

Basic Information

Formula
Pr3Er2Mg5
Alex-ID
agm037726408
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
285.88
ų
Cell a
11.5737
Å
Cell b
11.5737
Å
Cell c
11.5737
Å
α angle
27.20
°
β angle
27.20
°
γ angle
27.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Er2Mg5
Pr
3.00 · 30.0%
Er
2.00 · 20.0%
Mg
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.0958
eV/atom
Corrected total energy
-32.4088
eV
Raw total energy
-32.4087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6529
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C5_879_spg166

Decomposition

Er2Mg Pr2ErMg3 PrMg3

Computed at

2025-01-02 17:04:34

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: agm037726408).

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 agm037726408
data_agm037726408
_cell_length_a     11.57366
_cell_length_b     11.57366
_cell_length_c     11.57366
_cell_angle_alpha  27.20499
_cell_angle_beta   27.20499
_cell_angle_gamma  27.20499
_cell_volume       285.88054
_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 0.50000 0.50000 1.00000
  Pr2 Pr 0.70210 0.70210 0.70210 1.00000
  Pr3 Pr 0.29790 0.29790 0.29790 1.00000
  Er1 Er 0.09966 0.09966 0.09966 1.00000
  Er2 Er 0.90034 0.90034 0.90034 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.19943 0.19943 0.19943 1.00000
  Mg3 Mg 0.80057 0.80057 0.80057 1.00000
  Mg4 Mg 0.40094 0.40094 0.40094 1.00000
  Mg5 Mg 0.59906 0.59906 0.59906 1.00000
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