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La5TbNdSm2

Alexandria ALEX

Alex-ID: agm005147276 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La5TbNdSm2
Alex-ID
agm005147276
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
645.31
ų
Cell a
9.1678
Å
Cell b
9.1678
Å
Cell c
10.0486
Å
α angle
117.14
°
β angle
117.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5TbNdSm2
La
10.00 · 55.6%
Tb
2.00 · 11.1%
Nd
2.00 · 11.1%
Sm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2741
eV/atom
Formation energy
0.2677
eV/atom
Corrected total energy
-82.1590
eV
Raw total energy
-82.1590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.6112
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

La2Nd La3Tb4Nd La5Nd LaSm

Computed at

2023-01-08 02:02:35.411783

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: agm005147276).

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 agm005147276
data_agm005147276
_cell_length_a     9.16779
_cell_length_b     9.16779
_cell_length_c     10.04857
_cell_angle_alpha  117.14047
_cell_angle_beta   117.14047
_cell_angle_gamma  90.00000
_cell_volume       645.31171
_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 0.93313 0.43313 0.27793 1.00000
  La2 La 0.65519 0.15519 0.72207 1.00000
  La3 La 0.06687 0.56687 0.72207 1.00000
  La4 La 0.15519 0.06687 0.72207 1.00000
  La5 La 0.56687 0.65519 0.72207 1.00000
  La6 La 0.84481 0.93313 0.27793 1.00000
  La7 La 0.43313 0.34481 0.27793 1.00000
  La8 La 0.34481 0.84481 0.27793 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.25000 0.75000 0.50000 1.00000
  Tb2 Tb 0.75000 0.25000 0.50000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.11392 0.38608 0.00000 1.00000
  Sm2 Sm 0.61392 0.11392 0.00000 1.00000
  Sm3 Sm 0.38608 0.88608 1.00000 1.00000
  Sm4 Sm 0.88608 0.61392 0.00000 1.00000
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