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La5SmY2Sc

Alexandria ALEX

Alex-ID: agm005146201 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La5SmY2Sc
Alex-ID
agm005146201
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
632.49
ų
Cell a
7.5607
Å
Cell b
9.1463
Å
Cell c
9.1463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5SmY2Sc
La
10.00 · 55.6%
Sm
2.00 · 11.1%
Y
4.00 · 22.2%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3522
eV/atom
Formation energy
0.3017
eV/atom
Corrected total energy
-91.8062
eV
Raw total energy
-91.8062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.5235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_267_spg127

Decomposition

La4SmSc LaY2

Computed at

2023-01-19 13:53:53.738550

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: agm005146201).

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 agm005146201
data_agm005146201
_cell_length_a     7.56071
_cell_length_b     9.14628
_cell_length_c     9.14628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       632.48730
_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 0.50000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  La3 La 0.21521 0.20641 0.70641 1.00000
  La4 La 0.21521 0.79359 0.29359 1.00000
  La5 La 0.21521 0.29359 0.20641 1.00000
  La6 La 0.21521 0.70641 0.79359 1.00000
  La7 La 0.78479 0.20641 0.70641 1.00000
  La8 La 0.78479 0.70641 0.79359 1.00000
  La9 La 0.78479 0.79359 0.29359 1.00000
  La10 La 0.78479 0.29359 0.20641 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.61352 0.11352 1.00000
  Y2 Y 0.50000 0.11352 0.38648 1.00000
  Y3 Y 0.50000 0.88648 0.61352 1.00000
  Y4 Y 0.50000 0.38648 0.88648 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
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