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TbMgSn

Alexandria ALEX

Alex-ID: agm003201342 · Space group: I4/mmm (#139)

Basic Information

Formula
TbMgSn
Alex-ID
agm003201342
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.09
ų
Cell a
8.5594
Å
Cell b
8.5594
Å
Cell c
8.5594
Å
α angle
150.14
°
β angle
150.14
°
γ angle
42.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMgSn
Tb
2.00 · 33.3%
Mg
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5854
eV/atom
Corrected total energy
-23.9717
eV
Raw total energy
-23.9717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
2.9066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

TbMgSn

Computed at

2021-12-03 03:10:21.574280

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: agm003201342).

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 agm003201342
data_agm003201342
_cell_length_a     8.55942
_cell_length_b     8.55942
_cell_length_c     8.55942
_cell_angle_alpha  150.13670
_cell_angle_beta   150.13670
_cell_angle_gamma  42.74079
_cell_volume       155.08586
_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 0.66658 0.66658 0.00000 1.00000
  Tb2 Tb 0.33342 0.33342 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.86415 0.86415 0.00000 1.00000
  Sn2 Sn 0.13585 0.13585 0.00000 1.00000
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