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LaTbNd5Sm2

Alexandria ALEX

Alex-ID: agm005164449 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
LaTbNd5Sm2
Alex-ID
agm005164449
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
635.50
ų
Cell a
9.0116
Å
Cell b
9.0116
Å
Cell c
10.0917
Å
α angle
116.52
°
β angle
116.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTbNd5Sm2
La
2.00 · 11.1%
Tb
2.00 · 11.1%
Nd
10.00 · 55.6%
Sm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2739
eV/atom
Formation energy
0.2704
eV/atom
Corrected total energy
-80.8694
eV
Raw total energy
-80.8694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.3331
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

La3Nd5 LaNd3Sm4 Tb4Nd3Sm Nd

Computed at

2023-01-08 05:33:24.833769

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: agm005164449).

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 agm005164449
data_agm005164449
_cell_length_a     9.01161
_cell_length_b     9.01161
_cell_length_c     10.09167
_cell_angle_alpha  116.51856
_cell_angle_beta   116.51856
_cell_angle_gamma  90.00000
_cell_volume       635.49537
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Tb1 Tb 0.25000 0.75000 0.50000 1.00000
  Tb2 Tb 0.75000 0.25000 0.50000 1.00000
  Nd1 Nd 0.93015 0.43015 0.27244 1.00000
  Nd2 Nd 0.65771 0.15771 0.72756 1.00000
  Nd3 Nd 0.06985 0.56985 0.72756 1.00000
  Nd4 Nd 0.15771 0.06985 0.72756 1.00000
  Nd5 Nd 0.56985 0.65771 0.72756 1.00000
  Nd6 Nd 0.84229 0.93015 0.27244 1.00000
  Nd7 Nd 0.43015 0.34229 0.27244 1.00000
  Nd8 Nd 0.34229 0.84229 0.27244 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.11576 0.38424 0.00000 1.00000
  Sm2 Sm 0.61576 0.11576 1.00000 1.00000
  Sm3 Sm 0.38424 0.88424 0.00000 1.00000
  Sm4 Sm 0.88424 0.61576 0.00000 1.00000
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