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Pr2Er2Mg5

Alexandria ALEX

Alex-ID: agm009358433 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Er2Mg5
Alex-ID
agm009358433
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.22
ų
Cell a
6.5582
Å
Cell b
6.5582
Å
Cell c
11.1117
Å
α angle
73.23
°
β angle
73.23
°
γ angle
33.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Er2Mg5
Pr
2.00 · 22.2%
Er
2.00 · 22.2%
Mg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
-0.0180
eV/atom
Corrected total energy
-26.8287
eV
Raw total energy
-26.8287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
9.1700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_485_spg2

Decomposition

Er2Mg Pr2ErMg3 PrMg3

Computed at

2024-05-10 03:27:51.335964

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: agm009358433).

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 agm009358433
data_agm009358433
_cell_length_a     6.55815
_cell_length_b     6.55815
_cell_length_c     11.11172
_cell_angle_alpha  73.22532
_cell_angle_beta   73.22532
_cell_angle_gamma  33.45562
_cell_volume       251.21789
_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 0.00629 0.00629 0.82610 1.00000
  Pr2 Pr 0.99371 0.99371 0.17390 1.00000
  Er1 Er 0.32151 0.32151 0.72096 1.00000
  Er2 Er 0.67849 0.67849 0.27904 1.00000
  Mg1 Mg 0.33523 0.33523 0.40885 1.00000
  Mg2 Mg 0.66477 0.66477 0.59115 1.00000
  Mg3 Mg 0.67695 0.67695 0.95529 1.00000
  Mg4 Mg 0.32305 0.32305 0.04471 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
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