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TbTmCu2

Alexandria ALEX

Alex-ID: agm069730865 · Space group: P2_1/m (#11)

Basic Information

Formula
TbTmCu2
Alex-ID
agm069730865
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
169.78
ų
Cell a
5.4666
Å
Cell b
4.4600
Å
Cell c
7.4300
Å
α angle
90.00
°
β angle
110.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTmCu2
Tb
2.00 · 25.0%
Tm
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.2334
eV/atom
Corrected total energy
-36.7144
eV
Raw total energy
-36.7144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0517
eV
DOS at Fermi level
5.3567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_74_spg63

Decomposition

TbTm5Cu6 TbCu

Computed at

2025-01-20 16:16:22

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: agm069730865).

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 agm069730865
data_agm069730865
_cell_length_a     5.46660
_cell_length_b     4.45996
_cell_length_c     7.43003
_cell_angle_alpha  90.00000
_cell_angle_beta   110.40634
_cell_angle_gamma  90.00000
_cell_volume       169.78216
_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 0.21881 0.25000 0.92838 1.00000
  Tb2 Tb 0.78119 0.75000 0.07162 1.00000
  Tm1 Tm 0.78127 0.75000 0.57018 1.00000
  Tm2 Tm 0.21873 0.25000 0.42982 1.00000
  Cu1 Cu 0.64227 0.25000 0.77992 1.00000
  Cu2 Cu 0.35773 0.75000 0.22008 1.00000
  Cu3 Cu 0.35567 0.75000 0.70591 1.00000
  Cu4 Cu 0.64433 0.25000 0.29409 1.00000
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