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Tb4YTm2

Alexandria ALEX

Alex-ID: agm043317092 · Space group: R-3m (#166)

Basic Information

Formula
Tb4YTm2
Alex-ID
agm043317092
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.10
ų
Cell a
20.2039
Å
Cell b
20.2039
Å
Cell c
20.2039
Å
α angle
10.12
°
β angle
10.12
°
γ angle
10.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4YTm2
Tb
4.00 · 57.1%
Y
1.00 · 14.3%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
0.0604
eV/atom
Corrected total energy
-33.5128
eV
Raw total energy
-33.5128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.8124
Total magnetisation
0.0084
μB

Additional Information

Prototype ID

AB2C4_85_spg160

Decomposition

Tb5Y YTm2 TbTm5

Computed at

2025-04-19 23:41:54

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: agm043317092).

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 agm043317092
data_agm043317092
_cell_length_a     20.20391
_cell_length_b     20.20391
_cell_length_c     20.20391
_cell_angle_alpha  10.12027
_cell_angle_beta   10.12027
_cell_angle_gamma  10.12027
_cell_volume       221.09700
_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 0.85726 0.85726 0.85726 1.00000
  Tb2 Tb 0.71502 0.71502 0.71502 1.00000
  Tb3 Tb 0.28498 0.28498 0.28498 1.00000
  Tb4 Tb 0.14274 0.14274 0.14274 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.57123 0.57123 0.57123 1.00000
  Tm2 Tm 0.42877 0.42877 0.42877 1.00000
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