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Pr2Er2Mg

Alexandria ALEX

Alex-ID: agm034186640 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Er2Mg
Alex-ID
agm034186640
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
157.09
ų
Cell a
11.9048
Å
Cell b
11.9048
Å
Cell c
11.9048
Å
α angle
162.23
°
β angle
162.23
°
γ angle
25.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Er2Mg
Pr
2.00 · 40.0%
Er
2.00 · 40.0%
Mg
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.0106
eV/atom
Corrected total energy
-20.3413
eV
Raw total energy
-20.3413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.5074
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C2_443_spg139

Decomposition

Pr2Er7 Pr PrMg

Computed at

2025-04-15 19:57:52

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: agm034186640).

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 agm034186640
data_agm034186640
_cell_length_a     11.90485
_cell_length_b     11.90485
_cell_length_c     11.90485
_cell_angle_alpha  162.23105
_cell_angle_beta   162.23105
_cell_angle_gamma  25.23190
_cell_volume       157.09123
_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 0.80804 0.80804 0.00000 1.00000
  Pr2 Pr 0.19196 0.19196 0.00000 1.00000
  Er1 Er 0.58519 0.58519 0.00000 1.00000
  Er2 Er 0.41481 0.41481 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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