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Tb3(Y2Tm)4

Alexandria ALEX

Alex-ID: agm005705679 · Space group: R-3m (#166)

Basic Information

Formula
Tb3(Y2Tm)4
Alex-ID
agm005705679
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
487.28
ų
Cell a
6.9313
Å
Cell b
6.9313
Å
Cell c
12.3765
Å
α angle
73.74
°
β angle
73.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Y2Tm)4
Tb
3.00 · 20.0%
Y
8.00 · 53.3%
Tm
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
0.1669
eV/atom
Corrected total energy
-80.9839
eV
Raw total energy
-80.9839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6895
Total magnetisation
0.5855
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Tb5Y Y5Tm YTm2

Computed at

2023-06-29 19:33:52.011537

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: agm005705679).

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 agm005705679
data_agm005705679
_cell_length_a     6.93129
_cell_length_b     6.93129
_cell_length_c     12.37651
_cell_angle_alpha  73.73857
_cell_angle_beta   73.73857
_cell_angle_gamma  59.99999
_cell_volume       487.27984
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.24526 0.24526 0.26423 1.00000
  Y2 Y 0.24963 0.75082 0.24874 1.00000
  Y3 Y 0.75081 0.75081 0.24874 1.00000
  Y4 Y 0.75082 0.24963 0.24874 1.00000
  Y5 Y 0.75474 0.75474 0.73577 1.00000
  Y6 Y 0.75037 0.24918 0.75126 1.00000
  Y7 Y 0.24919 0.24919 0.75126 1.00000
  Y8 Y 0.24918 0.75037 0.75126 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.33575 0.33575 0.99274 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 0.66425 0.66425 0.00726 1.00000
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