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Tb5YTm5

Alexandria ALEX

Alex-ID: agm003672972 · Space group: P-6m2 (#187)

Basic Information

Formula
Tb5YTm5
Alex-ID
agm003672972
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
361.91
ų
Cell a
6.0031
Å
Cell b
6.0031
Å
Cell c
11.5963
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5YTm5
Tb
5.00 · 45.5%
Y
1.00 · 9.1%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3211
eV/atom
Formation energy
0.3154
eV/atom
Corrected total energy
-48.5130
eV
Raw total energy
-48.5130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0453
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C5_44_spg187

Decomposition

Tb5Y YTm2 TbTm5

Computed at

2022-04-09 18:51:57.331835

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: agm003672972).

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 agm003672972
data_agm003672972
_cell_length_a     6.00308
_cell_length_b     6.00308
_cell_length_c     11.59630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       361.90855
_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 0.66667 0.33333 0.15467 1.00000
  Tb2 Tb 0.66667 0.33333 0.84533 1.00000
  Tb3 Tb 0.33333 0.66667 0.31684 1.00000
  Tb4 Tb 0.33333 0.66667 0.68316 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33333 0.66667 0.00000 1.00000
  Tm1 Tm 0.33416 0.16708 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.26552 1.00000
  Tm3 Tm 0.83292 0.66584 0.50000 1.00000
  Tm4 Tm 0.83292 0.16708 0.50000 1.00000
  Tm5 Tm 0.00000 0.00000 0.73448 1.00000
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