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Tb2YTm

Alexandria ALEX

Alex-ID: agm005108612 · Space group: R3m (#160)

Basic Information

Formula
Tb2YTm
Alex-ID
agm005108612
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
126.45
ų
Cell a
3.5735
Å
Cell b
3.5735
Å
Cell c
11.6184
Å
α angle
81.15
°
β angle
81.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YTm
Tb
2.00 · 50.0%
Y
1.00 · 25.0%
Tm
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
0.0128
eV/atom
Corrected total energy
-20.1478
eV
Raw total energy
-20.1478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
6.0654
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2_900_spg160

Decomposition

Tb5Y Y5Tm YTm2

Computed at

2022-07-07 00:21:37.572795

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: agm005108612).

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 agm005108612
data_agm005108612
_cell_length_a     3.57351
_cell_length_b     3.57351
_cell_length_c     11.61836
_cell_angle_alpha  81.15353
_cell_angle_beta   81.15353
_cell_angle_gamma  60.00000
_cell_volume       126.44677
_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 0.08269 0.08269 0.75194 1.00000
  Tb2 Tb 0.25048 0.25048 0.24857 1.00000
  Y1 Y 0.50027 0.50027 0.49920 1.00000
  Tm1 Tm 0.66657 0.66657 0.00029 1.00000
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