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Tb2Tm7In3

Alexandria ALEX

Alex-ID: agm003351243 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2Tm7In3
Alex-ID
agm003351243
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
347.07
ų
Cell a
3.6317
Å
Cell b
5.4521
Å
Cell c
17.7389
Å
α angle
98.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm7In3
Tb
2.00 · 16.7%
Tm
7.00 · 58.3%
In
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-0.1043
eV/atom
Corrected total energy
-50.1258
eV
Raw total energy
-50.1258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
16.4427
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A2B3C7_113_spg65

Decomposition

TbTm3In2 TbTm15 TbTmIn

Computed at

2022-02-02 22:11:28.921312

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: agm003351243).

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 agm003351243
data_agm003351243
_cell_length_a     3.63173
_cell_length_b     5.45208
_cell_length_c     17.73887
_cell_angle_alpha  98.84002
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.06609
_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 0.00000 0.82683 0.65366 1.00000
  Tb2 Tb 0.00000 0.17317 0.34634 1.00000
  Tm1 Tm 0.00000 0.42757 0.85513 1.00000
  Tm2 Tm 0.00000 0.72660 0.45320 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.00000 0.57243 0.14487 1.00000
  Tm5 Tm 0.50000 0.08950 0.17901 1.00000
  Tm6 Tm 0.50000 0.91050 0.82099 1.00000
  Tm7 Tm 0.00000 0.27340 0.54680 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.64810 0.29619 1.00000
  In3 In 0.50000 0.35190 0.70381 1.00000
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