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LaPr4Sm2Mg

Alexandria ALEX

Alex-ID: agm004863940 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaPr4Sm2Mg
Alex-ID
agm004863940
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
272.00
ų
Cell a
5.9785
Å
Cell b
9.6789
Å
Cell c
5.9773
Å
α angle
51.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr4Sm2Mg
La
1.00 · 12.5%
Pr
4.00 · 50.0%
Sm
2.00 · 25.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1058
eV/atom
Formation energy
0.0735
eV/atom
Corrected total energy
-34.5170
eV
Raw total energy
-34.5170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7799
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

La3Pr5 PrSm4 LaPrMg2 Pr

Computed at

2023-01-26 06:52:03.813012

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: agm004863940).

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 agm004863940
data_agm004863940
_cell_length_a     5.97851
_cell_length_b     9.67895
_cell_length_c     5.97734
_cell_angle_alpha  51.84899
_cell_angle_beta   89.99952
_cell_angle_gamma  89.99947
_cell_volume       271.99713
_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 0.73914 0.76082 1.00000
  Pr2 Pr 1.00000 0.26086 0.23918 1.00000
  Pr3 Pr 0.50000 0.73874 0.26079 1.00000
  Pr4 Pr 0.50000 0.26126 0.73921 1.00000
  Sm1 Sm 0.00000 0.00000 1.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.49999 0.50000 1.00000
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