Navigation

HEAS Data Platform · Materials Science Database

La2TbNdSm5

Alexandria ALEX

Alex-ID: agm005147274 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La2TbNdSm5
Alex-ID
agm005147274
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
623.48
ų
Cell a
8.7731
Å
Cell b
8.7731
Å
Cell c
10.2031
Å
α angle
115.46
°
β angle
115.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbNdSm5
La
4.00 · 22.2%
Tb
2.00 · 11.1%
Nd
2.00 · 11.1%
Sm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2549
eV/atom
Formation energy
0.2495
eV/atom
Corrected total energy
-81.2638
eV
Raw total energy
-81.2638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.5265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Tb4NdSm3 La3NdSm4 Sm NdSm5

Computed at

2023-01-08 00:16:52.343275

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: agm005147274).

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 agm005147274
data_agm005147274
_cell_length_a     8.77311
_cell_length_b     8.77311
_cell_length_c     10.20308
_cell_angle_alpha  115.46279
_cell_angle_beta   115.46279
_cell_angle_gamma  90.00000
_cell_volume       623.47987
_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 0.11882 0.38118 0.00000 1.00000
  La2 La 0.61882 0.11882 1.00000 1.00000
  La3 La 0.38118 0.88118 0.00000 1.00000
  La4 La 0.88118 0.61882 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 0.92559 0.42559 0.28324 1.00000
  Sm2 Sm 0.64235 0.14235 0.71676 1.00000
  Sm3 Sm 0.07441 0.57441 0.71676 1.00000
  Sm4 Sm 0.14235 0.07441 0.71676 1.00000
  Sm5 Sm 0.57441 0.64235 0.71676 1.00000
  Sm6 Sm 0.85765 0.92559 0.28324 1.00000
  Sm7 Sm 0.42559 0.35765 0.28324 1.00000
  Sm8 Sm 0.35765 0.85765 0.28324 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.00000 0.00000 0.00000 1.00000
Get direct link