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HEAS Data Platform · Materials Science Database

La2Tb8Sm3

Alexandria ALEX

Alex-ID: agm003356751 · Space group: Cmmm (#65)

Basic Information

Formula
La2Tb8Sm3
Alex-ID
agm003356751
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
453.76
ų
Cell a
5.5898
Å
Cell b
7.7148
Å
Cell c
11.2070
Å
α angle
110.13
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb8Sm3
La
2.00 · 15.4%
Tb
8.00 · 61.5%
Sm
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2468
eV/atom
Formation energy
0.2427
eV/atom
Corrected total energy
-57.9295
eV
Raw total energy
-57.9295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.0304
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C8_150_spg65

Decomposition

Tb5Sm La3Tb4Sm Tb2Sm

Computed at

2022-02-03 07:01:45.155780

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: agm003356751).

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 agm003356751
data_agm003356751
_cell_length_a     5.58980
_cell_length_b     7.71476
_cell_length_c     11.20696
_cell_angle_alpha  110.13268
_cell_angle_beta   90.02287
_cell_angle_gamma  90.00000
_cell_volume       453.75921
_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 0.49907 0.24127 0.48254 1.00000
  La2 La 0.50093 0.75873 0.51746 1.00000
  Tb1 Tb 0.00058 0.66072 0.32144 1.00000
  Tb2 Tb 0.99942 0.33928 0.67856 1.00000
  Tb3 Tb 0.99982 0.12679 0.25357 1.00000
  Tb4 Tb 0.00018 0.87321 0.74643 1.00000
  Tb5 Tb 0.49979 0.60551 0.78882 1.00000
  Tb6 Tb 0.49979 0.18331 0.78882 1.00000
  Tb7 Tb 0.50021 0.81669 0.21118 1.00000
  Tb8 Tb 0.50021 0.39449 0.21118 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.29225 0.00000 1.00000
  Sm3 Sm 1.00000 0.70775 1.00000 1.00000
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