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PrSm3Mg8

Alexandria ALEX

Alex-ID: agm003587239 · Space group: R3m (#160)

Basic Information

Formula
PrSm3Mg8
Alex-ID
agm003587239
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
322.89
ų
Cell a
6.1217
Å
Cell b
6.1217
Å
Cell c
10.5583
Å
α angle
73.15
°
β angle
73.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm3Mg8
Pr
1.00 · 8.3%
Sm
3.00 · 25.0%
Mg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.0963
eV/atom
Corrected total energy
-32.8670
eV
Raw total energy
-32.8670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
11.6540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

PrMg3 SmMg SmMg3

Computed at

2022-04-03 13:16:57.174754

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: agm003587239).

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 agm003587239
data_agm003587239
_cell_length_a     6.12166
_cell_length_b     6.12166
_cell_length_c     10.55834
_cell_angle_alpha  73.14820
_cell_angle_beta   73.14820
_cell_angle_gamma  60.00000
_cell_volume       322.89265
_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 0.87509 0.87509 0.37473 1.00000
  Sm1 Sm 0.37513 0.37513 0.87460 1.00000
  Sm2 Sm 0.00013 0.00013 0.99962 1.00000
  Sm3 Sm 0.49961 0.49961 0.50117 1.00000
  Mg1 Mg 0.93845 0.43773 0.18609 1.00000
  Mg2 Mg 0.43650 0.93741 0.68868 1.00000
  Mg3 Mg 0.43773 0.43773 0.18609 1.00000
  Mg4 Mg 0.93741 0.93741 0.68868 1.00000
  Mg5 Mg 0.18743 0.18743 0.43771 1.00000
  Mg6 Mg 0.68738 0.68738 0.93785 1.00000
  Mg7 Mg 0.43773 0.93845 0.18609 1.00000
  Mg8 Mg 0.93741 0.43650 0.68868 1.00000
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