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Tb3(SmTm)2

Alexandria ALEX

Alex-ID: agm011906532 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(SmTm)2
Alex-ID
agm011906532
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.85
ų
Cell a
7.9547
Å
Cell b
7.9547
Å
Cell c
8.7179
Å
α angle
68.67
°
β angle
111.33
°
γ angle
154.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(SmTm)2
Tb
3.00 · 42.9%
Sm
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
0.0216
eV/atom
Corrected total energy
-32.1359
eV
Raw total energy
-32.1359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0236
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

Tb(SmTm3)2 Tb2Sm

Computed at

2025-05-28 19:43:23

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: agm011906532).

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 agm011906532
data_agm011906532
_cell_length_a     7.95470
_cell_length_b     7.95470
_cell_length_c     8.71791
_cell_angle_alpha  68.66710
_cell_angle_beta   111.33290
_cell_angle_gamma  154.18652
_cell_volume       222.85339
_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
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.56984 0.43016 0.21107 1.00000
  Tb3 Tb 0.43016 0.56984 0.78893 1.00000
  Sm1 Sm 0.28588 0.71412 0.35538 1.00000
  Sm2 Sm 0.71412 0.28588 0.64462 1.00000
  Tm1 Tm 0.14341 0.85659 0.93017 1.00000
  Tm2 Tm 0.85659 0.14341 0.06983 1.00000
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