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Tb2Tm3

Alexandria ALEX

Alex-ID: agm007944367 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Tm3
Alex-ID
agm007944367
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
152.59
ų
Cell a
14.4434
Å
Cell b
14.4434
Å
Cell c
14.4434
Å
α angle
13.96
°
β angle
13.96
°
γ angle
13.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm3
Tb
2.00 · 40.0%
Tm
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-22.5896
eV
Raw total energy
-22.5896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_419_spg5

Decomposition

Tb5Tm4 TbTm5

Computed at

2025-04-16 05:00:15

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: agm007944367).

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 agm007944367
data_agm007944367
_cell_length_a     14.44342
_cell_length_b     14.44342
_cell_length_c     14.44342
_cell_angle_alpha  13.95902
_cell_angle_beta   13.95902
_cell_angle_gamma  13.95902
_cell_volume       152.59427
_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 0.40012 0.40012 0.40012 1.00000
  Tb2 Tb 0.59988 0.59988 0.59988 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.80040 0.80040 0.80040 1.00000
  Tm3 Tm 0.19960 0.19960 0.19960 1.00000
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