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HEAS Data Platform · Materials Science Database

Tb2SmIr

Alexandria ALEX

Alex-ID: agm003622751 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tb2SmIr
Alex-ID
agm003622751
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
220.31
ų
Cell a
3.8809
Å
Cell b
6.3918
Å
Cell c
9.3212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmIr
Tb
4.00 · 50.0%
Sm
2.00 · 25.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.5017
eV/atom
Corrected total energy
-49.7120
eV
Raw total energy
-49.7120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
10.1623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_63_spg63

Decomposition

Sm3Ir Tb7Ir3 Sm

Computed at

2022-04-15 02:57:31.014392

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: agm003622751).

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 agm003622751
data_agm003622751
_cell_length_a     3.88093
_cell_length_b     6.39183
_cell_length_c     9.32119
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.67188
_cell_volume       220.31231
_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 0.14170 0.28322 0.43292 1.00000
  Tb2 Tb 0.85830 0.71678 0.56708 1.00000
  Tb3 Tb 0.85830 0.71678 0.93292 1.00000
  Tb4 Tb 0.14170 0.28322 0.06708 1.00000
  Sm1 Sm 0.42546 0.85098 0.25000 1.00000
  Sm2 Sm 0.57454 0.14902 0.75000 1.00000
  Ir1 Ir 0.74559 0.49133 0.25000 1.00000
  Ir2 Ir 0.25441 0.50867 0.75000 1.00000
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