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La4Tb2SmY

Alexandria ALEX

Alex-ID: agm040356868 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La4Tb2SmY
Alex-ID
agm040356868
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
275.81
ų
Cell a
6.3590
Å
Cell b
3.6768
Å
Cell c
11.9861
Å
α angle
90.00
°
β angle
100.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb2SmY
La
4.00 · 50.0%
Tb
2.00 · 25.0%
Sm
1.00 · 12.5%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
0.0103
eV/atom
Corrected total energy
-40.0789
eV
Raw total energy
-40.0789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
11.2725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

La3Tb4Sm La5Sm LaSm LaY2

Computed at

2025-04-01 23:23:29

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: agm040356868).

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 agm040356868
data_agm040356868
_cell_length_a     6.35903
_cell_length_b     3.67682
_cell_length_c     11.98608
_cell_angle_alpha  90.00000
_cell_angle_beta   100.20366
_cell_angle_gamma  90.00000
_cell_volume       275.81396
_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 0.25059 0.00000 0.75159 1.00000
  La2 La 0.74941 0.00000 0.24841 1.00000
  La3 La 0.75020 0.50000 0.75121 1.00000
  La4 La 0.24980 0.50000 0.24879 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
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