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Tb2(SmMg)5

Alexandria ALEX

Alex-ID: agm005653948 · Space group: C2/m (#12)

Basic Information

Formula
Tb2(SmMg)5
Alex-ID
agm005653948
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.90
ų
Cell a
3.6867
Å
Cell b
8.7458
Å
Cell c
11.8333
Å
α angle
71.41
°
β angle
81.04
°
γ angle
77.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(SmMg)5
Tb
2.00 · 16.7%
Sm
5.00 · 41.7%
Mg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.0353
eV/atom
Corrected total energy
-41.2786
eV
Raw total energy
-41.2786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6381
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_88_spg12

Decomposition

Tb2Sm TbSm5Mg6 Sm

Computed at

2023-06-19 03:13:39.970634

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: agm005653948).

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 agm005653948
data_agm005653948
_cell_length_a     3.68671
_cell_length_b     8.74580
_cell_length_c     11.83330
_cell_angle_alpha  71.41264
_cell_angle_beta   81.03815
_cell_angle_gamma  77.83250
_cell_volume       351.89774
_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 0.88222 0.47594 0.75963 1.00000
  Tb2 Tb 0.11778 0.52406 0.24037 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.33137 0.31097 0.02630 1.00000
  Sm3 Sm 0.43937 0.87627 0.24500 1.00000
  Sm4 Sm 0.56063 0.12373 0.75500 1.00000
  Sm5 Sm 0.66863 0.68903 0.97370 1.00000
  Mg1 Mg 0.82805 0.84373 0.50017 1.00000
  Mg2 Mg 0.23395 0.81370 0.71839 1.00000
  Mg3 Mg 0.76605 0.18630 0.28161 1.00000
  Mg4 Mg 0.17195 0.15627 0.49983 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
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