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Tb5(YTm)2

Alexandria ALEX

Alex-ID: agm009510046 · Space group: P-1 (#2)

Basic Information

Formula
Tb5(YTm)2
Alex-ID
agm009510046
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
283.99
ų
Cell a
6.1435
Å
Cell b
6.1400
Å
Cell c
7.9312
Å
α angle
82.63
°
β angle
75.12
°
γ angle
80.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(YTm)2
Tb
5.00 · 55.6%
Y
2.00 · 22.2%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0228
eV/atom
Corrected total energy
-44.8255
eV
Raw total energy
-44.8255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

Tb5Y YTm2

Computed at

2024-05-10 19:40:23.849863

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: agm009510046).

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 agm009510046
data_agm009510046
_cell_length_a     6.14350
_cell_length_b     6.14001
_cell_length_c     7.93117
_cell_angle_alpha  82.62892
_cell_angle_beta   75.12365
_cell_angle_gamma  80.45642
_cell_volume       283.98758
_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 0.11176 0.22054 0.55646 1.00000
  Tb2 Tb 0.88824 0.77946 0.44354 1.00000
  Tb3 Tb 0.55415 0.11049 0.77686 1.00000
  Tb4 Tb 0.44585 0.88951 0.22314 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.22232 0.44418 0.11209 1.00000
  Y2 Y 0.77768 0.55582 0.88791 1.00000
  Tm1 Tm 0.66705 0.33399 0.33526 1.00000
  Tm2 Tm 0.33295 0.66601 0.66474 1.00000
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