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TbY3Tm8

Alexandria ALEX

Alex-ID: agm017455662 · Space group: Imm2 (#44)

Basic Information

Formula
TbY3Tm8
Alex-ID
agm017455662
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
373.52
ų
Cell a
8.3521
Å
Cell b
8.3521
Å
Cell c
8.3521
Å
α angle
136.28
°
β angle
99.58
°
γ angle
96.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY3Tm8
Tb
1.00 · 8.3%
Y
3.00 · 25.0%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
0.0016
eV/atom
Corrected total energy
-59.7748
eV
Raw total energy
-59.7748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
21.7360
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

AB3C8_96_spg8

Decomposition

Tb5Y YTm2 TbTm5

Computed at

2025-02-06 19:10:23

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: agm017455662).

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 agm017455662
data_agm017455662
_cell_length_a     8.35211
_cell_length_b     8.35211
_cell_length_c     8.35211
_cell_angle_alpha  136.28153
_cell_angle_beta   99.57592
_cell_angle_gamma  96.36727
_cell_volume       373.51682
_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 0.33659 0.83659 1.00000
  Y1 Y 0.25002 0.74922 0.49920 1.00000
  Y2 Y 0.74998 0.24919 0.49920 1.00000
  Y3 Y 0.00000 0.83591 0.83591 1.00000
  Tm1 Tm 0.66783 0.83240 0.50023 1.00000
  Tm2 Tm 0.16823 0.33190 0.50013 1.00000
  Tm3 Tm 0.33217 0.83240 0.16456 1.00000
  Tm4 Tm 0.83177 0.33190 0.16368 1.00000
  Tm5 Tm 0.91719 0.75109 0.16889 1.00000
  Tm6 Tm 0.58220 0.75109 0.83390 1.00000
  Tm7 Tm 0.08281 0.25169 0.83390 1.00000
  Tm8 Tm 0.41780 0.25169 0.16889 1.00000
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