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La2Nd5SmY

Alexandria ALEX

Alex-ID: agm005152932 · Space group: Cmc2_1 (#36)

Basic Information

Formula
La2Nd5SmY
Alex-ID
agm005152932
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
646.32
ų
Cell a
5.7769
Å
Cell b
10.7003
Å
Cell c
10.8590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd5SmY
La
4.00 · 22.2%
Nd
10.00 · 55.6%
Sm
2.00 · 11.1%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
0.1291
eV/atom
Corrected total energy
-87.4829
eV
Raw total energy
-87.4829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
26.0432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Nd4SmY La3Nd5 La3NdSm4 Nd3SmY4

Computed at

2023-01-19 18:39:26.570432

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: agm005152932).

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 agm005152932
data_agm005152932
_cell_length_a     5.77689
_cell_length_b     10.70028
_cell_length_c     10.85896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.66076
_cell_volume       646.32068
_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 0.88194 0.76389 0.81872 1.00000
  La2 La 0.11391 0.22782 0.73293 1.00000
  La3 La 0.11806 0.23611 0.31872 1.00000
  La4 La 0.88609 0.77218 0.23293 1.00000
  Nd1 Nd 0.39005 0.78011 0.02417 1.00000
  Nd2 Nd 0.72122 0.44244 0.80968 1.00000
  Nd3 Nd 0.48046 0.96093 0.74332 1.00000
  Nd4 Nd 0.29619 0.59237 0.70272 1.00000
  Nd5 Nd 0.98460 0.96920 0.52193 1.00000
  Nd6 Nd 0.60995 0.21989 0.52417 1.00000
  Nd7 Nd 0.27878 0.55756 0.30968 1.00000
  Nd8 Nd 0.51954 0.03907 0.24332 1.00000
  Nd9 Nd 0.70381 0.40763 0.20272 1.00000
  Nd10 Nd 0.01540 0.03080 0.02193 1.00000
  Sm1 Sm 0.79776 0.59551 0.50881 1.00000
  Sm2 Sm 0.20224 0.40449 0.00881 1.00000
  Y1 Y 0.59182 0.18363 0.96171 1.00000
  Y2 Y 0.40818 0.81637 0.46171 1.00000
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