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Tb(SmGa2)2

Alexandria ALEX

Alex-ID: agm005969966 · Space group: Immm (#71)

Basic Information

Formula
Tb(SmGa2)2
Alex-ID
agm005969966
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
167.03
ų
Cell a
4.1763
Å
Cell b
4.3082
Å
Cell c
9.7564
Å
α angle
102.76
°
β angle
102.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(SmGa2)2
Tb
1.00 · 14.3%
Ga
4.00 · 57.1%
Sm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.6229
eV/atom
Corrected total energy
-30.5571
eV
Raw total energy
-30.5571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
5.3820
Total magnetisation
0.4548
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

TbSmGa2 SmGa2

Computed at

2023-09-24 07:29:22

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: agm005969966).

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 agm005969966
data_agm005969966
_cell_length_a     4.17626
_cell_length_b     4.30819
_cell_length_c     9.75636
_cell_angle_alpha  102.75536
_cell_angle_beta   102.35847
_cell_angle_gamma  90.00000
_cell_volume       167.03228
_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 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.64283 0.64283 0.28567 1.00000
  Ga2 Ga 0.35717 0.35717 0.71433 1.00000
  Ga3 Ga 0.06563 0.56563 0.13127 1.00000
  Ga4 Ga 0.93437 0.43437 0.86873 1.00000
  Sm1 Sm 0.81563 0.81563 0.63125 1.00000
  Sm2 Sm 0.18437 0.18437 0.36875 1.00000
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