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Tb2(YTm3)3

Alexandria ALEX

Alex-ID: agm011835964 · Space group: P-1 (#2)

Basic Information

Formula
Tb2(YTm3)3
Alex-ID
agm011835964
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
430.13
ų
Cell a
6.0837
Å
Cell b
9.9417
Å
Cell c
9.3088
Å
α angle
57.72
°
β angle
70.91
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(YTm3)3
Tb
2.00 · 14.3%
Y
3.00 · 21.4%
Tm
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
0.0269
eV/atom
Corrected total energy
-68.5213
eV
Raw total energy
-68.5213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
19.7030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1588_spg2

Decomposition

Tb5Y YTm2 TbTm5

Computed at

2024-06-02 03:14:39.825184

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: agm011835964).

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 agm011835964
data_agm011835964
_cell_length_a     6.08368
_cell_length_b     9.94169
_cell_length_c     9.30882
_cell_angle_alpha  57.72287
_cell_angle_beta   70.90636
_cell_angle_gamma  65.88836
_cell_volume       430.13171
_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 0.57033 0.78404 0.14301 1.00000
  Tb2 Tb 0.42967 0.21596 0.85699 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.28598 0.14361 0.57081 1.00000
  Y3 Y 0.71402 0.85639 0.42919 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.14369 0.56990 0.28574 1.00000
  Tm3 Tm 0.85631 0.43010 0.71426 1.00000
  Tm4 Tm 0.14211 0.07269 0.28598 1.00000
  Tm5 Tm 0.85789 0.92731 0.71402 1.00000
  Tm6 Tm 0.28528 0.64202 0.57238 1.00000
  Tm7 Tm 0.71472 0.35798 0.42762 1.00000
  Tm8 Tm 0.42921 0.71207 0.85790 1.00000
  Tm9 Tm 0.57079 0.28793 0.14210 1.00000
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