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La2PrSmMg

Alexandria ALEX

Alex-ID: agm005014547 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
La2PrSmMg
Alex-ID
agm005014547
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
334.49
ų
Cell a
5.7972
Å
Cell b
6.3085
Å
Cell c
9.6616
Å
α angle
71.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrSmMg
La
4.00 · 40.0%
Pr
2.00 · 20.0%
Sm
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
0.0111
eV/atom
Corrected total energy
-41.8032
eV
Raw total energy
-41.8032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
14.7333
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

La5Pr La2Pr La3PrSm4 LaPrMg2

Computed at

2022-07-04 14:14:54.440579

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: agm005014547).

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 agm005014547
data_agm005014547
_cell_length_a     5.79716
_cell_length_b     6.30848
_cell_length_c     9.66162
_cell_angle_alpha  71.20301
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.49300
_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 0.75000 0.75141 0.79350 1.00000
  La2 La 0.25000 0.24859 0.20650 1.00000
  La3 La 0.25000 0.01006 0.61368 1.00000
  La4 La 0.75000 0.98994 0.38632 1.00000
  Pr1 Pr 0.75000 0.36248 0.60651 1.00000
  Pr2 Pr 0.25000 0.63752 0.39349 1.00000
  Sm1 Sm 0.25000 0.82339 0.00423 1.00000
  Sm2 Sm 0.75000 0.17661 0.99577 1.00000
  Mg1 Mg 0.75000 0.58562 0.19057 1.00000
  Mg2 Mg 0.25000 0.41438 0.80943 1.00000
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