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Tb2Tm3

Alexandria ALEX

Alex-ID: agm010166433 · Space group: Cmcm (#63)

Basic Information

Formula
Tb2Tm3
Alex-ID
agm010166433
Elements
2
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
310.05
ų
Cell a
9.4710
Å
Cell b
9.4710
Å
Cell c
5.5833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm3
Tb
4.00 · 40.0%
Tm
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
0.0051
eV/atom
Corrected total energy
-45.3068
eV
Raw total energy
-45.3068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
19.7229
Total magnetisation
-0.0029
μB

Additional Information

Prototype ID

A2B3_4020_spg11

Decomposition

Tb5Tm4 TbTm5

Computed at

2024-04-24 13:25:17.670467

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: agm010166433).

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 agm010166433
data_agm010166433
_cell_length_a     9.47096
_cell_length_b     9.47096
_cell_length_c     5.58330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.75003
_cell_volume       310.05239
_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 0.73318 0.93354 0.25000 1.00000
  Tb2 Tb 0.26682 0.06646 0.75000 1.00000
  Tb3 Tb 0.93354 0.73318 0.25000 1.00000
  Tb4 Tb 0.06646 0.26682 0.75000 1.00000
  Tm1 Tm 0.86645 0.46535 0.75000 1.00000
  Tm2 Tm 0.13355 0.53465 0.25000 1.00000
  Tm3 Tm 0.53465 0.13355 0.25000 1.00000
  Tm4 Tm 0.46535 0.86645 0.75000 1.00000
  Tm5 Tm 0.33585 0.33585 0.25000 1.00000
  Tm6 Tm 0.66415 0.66415 0.75000 1.00000
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