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Pr4SmHo2Mg

Alexandria ALEX

Alex-ID: agm004864166 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr4SmHo2Mg
Alex-ID
agm004864166
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
264.99
ų
Cell a
5.8133
Å
Cell b
5.8217
Å
Cell c
9.7586
Å
α angle
53.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4SmHo2Mg
Pr
4.00 · 50.0%
Sm
1.00 · 12.5%
Ho
2.00 · 25.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
0.0560
eV/atom
Corrected total energy
-34.1628
eV
Raw total energy
-34.1628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

PrSm4 PrSmHo4 Pr2SmMg3 Pr

Computed at

2022-07-17 03:53:16.062268

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: agm004864166).

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 agm004864166
data_agm004864166
_cell_length_a     5.81329
_cell_length_b     5.82170
_cell_length_c     9.75860
_cell_angle_alpha  53.35629
_cell_angle_beta   89.99955
_cell_angle_gamma  89.99954
_cell_volume       264.99017
_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 0.00000 0.76318 0.73661 1.00000
  Pr2 Pr 1.00000 0.23682 0.26339 1.00000
  Pr3 Pr 0.50000 0.73507 0.26496 1.00000
  Pr4 Pr 0.50000 0.26493 0.73504 1.00000
  Sm1 Sm 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.49999 0.50000 1.00000
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