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PrSm2ErMg

Alexandria ALEX

Alex-ID: agm005014585 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PrSm2ErMg
Alex-ID
agm005014585
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
316.85
ų
Cell a
5.6722
Å
Cell b
6.2290
Å
Cell c
9.5211
Å
α angle
70.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2ErMg
Pr
2.00 · 20.0%
Sm
4.00 · 40.0%
Er
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-40.5634
eV
Raw total energy
-40.5634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
13.8602
Total magnetisation
-0.0035
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

PrSmMg2 PrSm4 Sm2Er7 Pr2SmMg3

Computed at

2022-07-04 14:41:21.671412

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: agm005014585).

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 agm005014585
data_agm005014585
_cell_length_a     5.67225
_cell_length_b     6.22901
_cell_length_c     9.52113
_cell_angle_alpha  70.36807
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.85003
_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 0.75000 0.35164 0.61215 1.00000
  Pr2 Pr 0.25000 0.64836 0.38785 1.00000
  Sm1 Sm 0.75000 0.74674 0.80076 1.00000
  Sm2 Sm 0.25000 0.25326 0.19924 1.00000
  Sm3 Sm 0.25000 0.01584 0.60781 1.00000
  Sm4 Sm 0.75000 0.98416 0.39219 1.00000
  Er1 Er 0.25000 0.83876 0.00159 1.00000
  Er2 Er 0.75000 0.16124 0.99841 1.00000
  Mg1 Mg 0.75000 0.58137 0.19009 1.00000
  Mg2 Mg 0.25000 0.41863 0.80991 1.00000
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