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Tb(TmIn)2

Alexandria ALEX

Alex-ID: agm005866735 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tb(TmIn)2
Alex-ID
agm005866735
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
271.79
ų
Cell a
3.7222
Å
Cell b
5.3188
Å
Cell c
13.8540
Å
α angle
90.00
°
β angle
97.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(TmIn)2
Tb
2.00 · 20.0%
Tm
4.00 · 40.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-0.3554
eV/atom
Corrected total energy
-41.7837
eV
Raw total energy
-41.7837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.4930
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2_1487_spg63

Decomposition

Tm2In TbIn

Computed at

2023-08-05 18:03:32.992024

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: agm005866735).

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 agm005866735
data_agm005866735
_cell_length_a     3.72225
_cell_length_b     5.31878
_cell_length_c     13.85397
_cell_angle_alpha  90.00000
_cell_angle_beta   97.73050
_cell_angle_gamma  90.00000
_cell_volume       271.78566
_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 0.85178 0.75000 0.70191 1.00000
  Tb2 Tb 0.14822 0.25000 0.29809 1.00000
  Tm1 Tm 0.04835 0.75000 0.09648 1.00000
  Tm2 Tm 0.95165 0.25000 0.90352 1.00000
  Tm3 Tm 0.23754 0.75000 0.47523 1.00000
  Tm4 Tm 0.76246 0.25000 0.52477 1.00000
  In1 In 0.64332 0.75000 0.28775 1.00000
  In2 In 0.35668 0.25000 0.71225 1.00000
  In3 In 0.45092 0.75000 0.90241 1.00000
  In4 In 0.54908 0.25000 0.09759 1.00000
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