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Tb3(TmIn)2

Alexandria ALEX

Alex-ID: agm005555014 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb3(TmIn)2
Alex-ID
agm005555014
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
199.67
ų
Cell a
4.9652
Å
Cell b
3.4531
Å
Cell c
11.9072
Å
α angle
90.00
°
β angle
77.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(TmIn)2
Tb
3.00 · 42.9%
Tm
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1461
eV/atom
Formation energy
-0.1509
eV/atom
Corrected total energy
-29.4356
eV
Raw total energy
-29.4356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
6.8586
Total magnetisation
0.4673
μB

Additional Information

Prototype ID

A2B2C3_200_spg65

Decomposition

TbTm15 TbTmIn Tb2In

Computed at

2023-06-07 05:41:28.863421

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: agm005555014).

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 agm005555014
data_agm005555014
_cell_length_a     4.96524
_cell_length_b     3.45313
_cell_length_c     11.90718
_cell_angle_alpha  90.00001
_cell_angle_beta   77.96567
_cell_angle_gamma  90.00000
_cell_volume       199.66908
_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 0.85491 0.00000 0.29018 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.14509 1.00000 0.70982 1.00000
  Tm1 Tm 0.71380 0.50000 0.57241 1.00000
  Tm2 Tm 0.28620 0.50000 0.42759 1.00000
  In1 In 0.57140 0.50000 0.85720 1.00000
  In2 In 0.42860 0.50000 0.14280 1.00000
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