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Tb5(YTm)2

Alexandria ALEX

Alex-ID: agm009786136 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(YTm)2
Alex-ID
agm009786136
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.73
ų
Cell a
6.1412
Å
Cell b
6.1412
Å
Cell c
14.6131
Å
α angle
69.49
°
β angle
69.49
°
γ angle
33.59
°

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
0.0252
eV/atom
Formation energy
0.0196
eV/atom
Corrected total energy
-44.8541
eV
Raw total energy
-44.8541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_164_spg12

Decomposition

Tb5Y YTm2

Computed at

2024-05-13 07:14:39.362434

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: agm009786136).

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 agm009786136
data_agm009786136
_cell_length_a     6.14121
_cell_length_b     6.14121
_cell_length_c     14.61308
_cell_angle_alpha  69.48746
_cell_angle_beta   69.48746
_cell_angle_gamma  33.58771
_cell_volume       283.73136
_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 0.33083 0.33083 0.66925 1.00000
  Tb2 Tb 0.66917 0.66917 0.33075 1.00000
  Tb3 Tb 0.55334 0.55334 0.77979 1.00000
  Tb4 Tb 0.44666 0.44666 0.22021 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.88994 0.88994 0.44388 1.00000
  Y2 Y 0.11006 0.11006 0.55612 1.00000
  Tm1 Tm 0.22319 0.22319 0.10963 1.00000
  Tm2 Tm 0.77681 0.77681 0.89037 1.00000
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