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Pr2SmErMg4

Alexandria ALEX

Alex-ID: agm033983901 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr2SmErMg4
Alex-ID
agm033983901
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.79
ų
Cell a
9.4586
Å
Cell b
9.4586
Å
Cell c
9.4586
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmErMg4
Pr
2.00 · 25.0%
Sm
1.00 · 12.5%
Er
1.00 · 12.5%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.0974
eV/atom
Corrected total energy
-26.0119
eV
Raw total energy
-26.0119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
8.9559
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_882_spg12

Decomposition

PrMg3 PrSmMg2 Er2Mg Pr2SmMg3

Computed at

2024-11-15 06:51:39.409964

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: agm033983901).

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 agm033983901
data_agm033983901
_cell_length_a     9.45863
_cell_length_b     9.45863
_cell_length_c     9.45863
_cell_angle_alpha  33.51531
_cell_angle_beta   33.51531
_cell_angle_gamma  33.51531
_cell_volume       229.78819
_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 0.75162 0.75162 0.75162 1.00000
  Pr2 Pr 0.24838 0.24838 0.24838 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.37542 0.37542 0.37542 1.00000
  Mg2 Mg 0.87445 0.87445 0.87445 1.00000
  Mg3 Mg 0.12555 0.12555 0.12555 1.00000
  Mg4 Mg 0.62458 0.62458 0.62458 1.00000
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