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Tb6TmIn3

Alexandria ALEX

Alex-ID: agm003577415 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Tb6TmIn3
Alex-ID
agm003577415
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
619.76
ų
Cell a
7.6495
Å
Cell b
9.3357
Å
Cell c
9.3357
Å
α angle
111.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6TmIn3
Tb
12.00 · 60.0%
Tm
2.00 · 10.0%
In
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1931
eV/atom
Formation energy
-0.1206
eV/atom
Corrected total energy
-83.5615
eV
Raw total energy
-83.5615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
24.6769
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C6_292_spg36

Decomposition

TbTm15 TbTmIn Tb2In

Computed at

2022-03-29 12:09:11.218959

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: agm003577415).

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 agm003577415
data_agm003577415
_cell_length_a     7.64946
_cell_length_b     9.33565
_cell_length_c     9.33565
_cell_angle_alpha  111.62381
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       619.76498
_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 0.10295 0.77080 0.70436 1.00000
  Tb2 Tb 0.60295 0.70436 0.77080 1.00000
  Tb3 Tb 0.29117 0.54710 0.91983 1.00000
  Tb4 Tb 0.79117 0.91983 0.54710 1.00000
  Tb5 Tb 0.28983 0.95559 0.04441 1.00000
  Tb6 Tb 0.64149 0.30455 0.69545 1.00000
  Tb7 Tb 0.14149 0.69545 0.30455 1.00000
  Tb8 Tb 0.78983 0.04441 0.95559 1.00000
  Tb9 Tb 0.29117 0.08017 0.45290 1.00000
  Tb10 Tb 0.79117 0.45290 0.08017 1.00000
  Tb11 Tb 0.10295 0.29564 0.22920 1.00000
  Tb12 Tb 0.60295 0.22920 0.29564 1.00000
  Tm1 Tm 0.07923 0.19960 0.80040 1.00000
  Tm2 Tm 0.57923 0.80040 0.19960 1.00000
  In1 In 0.43083 0.99175 0.71932 1.00000
  In2 In 0.93083 0.71932 0.99175 1.00000
  In3 In 0.32491 0.45076 0.54924 1.00000
  In4 In 0.82491 0.54924 0.45076 1.00000
  In5 In 0.93083 0.00825 0.28068 1.00000
  In6 In 0.43083 0.28068 0.00825 1.00000
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