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LaPr2Sm4Mg

Alexandria ALEX

Alex-ID: agm004863941 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaPr2Sm4Mg
Alex-ID
agm004863941
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
267.30
ų
Cell a
5.8613
Å
Cell b
9.7538
Å
Cell c
5.8496
Å
α angle
53.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2Sm4Mg
La
1.00 · 12.5%
Pr
2.00 · 25.0%
Sm
4.00 · 50.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
0.0963
eV/atom
Corrected total energy
-34.2138
eV
Raw total energy
-34.2138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1760
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

La3Pr5 PrSm4 La3PrSm4 LaPrMg2

Computed at

2022-07-17 03:30:35.780636

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: agm004863941).

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 agm004863941
data_agm004863941
_cell_length_a     5.86134
_cell_length_b     9.75381
_cell_length_c     5.84958
_cell_angle_alpha  53.06218
_cell_angle_beta   89.99955
_cell_angle_gamma  89.99947
_cell_volume       267.30005
_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
  La1 La 0.50000 0.50000 1.00000 1.00000
  Pr1 Pr 0.00000 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.73055 0.76857 1.00000
  Sm2 Sm 1.00000 0.26946 0.23143 1.00000
  Sm3 Sm 0.50000 0.73121 0.26869 1.00000
  Sm4 Sm 0.50000 0.26879 0.73131 1.00000
  Mg1 Mg 0.00000 0.49999 0.50000 1.00000
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