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Tb3Ho8Tm

Alexandria ALEX

Alex-ID: agm017750080 · Space group: P1 (#1)

Basic Information

Formula
Tb3Ho8Tm
Alex-ID
agm017750080
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
376.78
ų
Cell a
6.6543
Å
Cell b
7.1957
Å
Cell c
9.1228
Å
α angle
66.76
°
β angle
72.35
°
γ angle
74.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho8Tm
Tb
3.00 · 25.0%
Ho
8.00 · 66.7%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
0.0060
eV/atom
Corrected total energy
-54.9251
eV
Raw total energy
-54.9251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
20.9435
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8_285_spg44

Decomposition

Tb2Ho7 HoTm5 Tb2Ho

Computed at

2025-03-09 08:37:06

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: agm017750080).

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 agm017750080
data_agm017750080
_cell_length_a     6.65426
_cell_length_b     7.19575
_cell_length_c     9.12285
_cell_angle_alpha  66.75690
_cell_angle_beta   72.35168
_cell_angle_gamma  74.32004
_cell_volume       376.77834
_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 0.44416 0.60853 0.80741 1.00000
  Tb2 Tb 0.22260 0.05348 0.53028 1.00000
  Tb3 Tb 0.55710 0.38654 0.19651 1.00000
  Ho1 Ho 0.55638 0.88684 0.19733 1.00000
  Ho2 Ho 0.89015 0.22005 0.86388 1.00000
  Ho3 Ho 0.22113 0.55456 0.52928 1.00000
  Ho4 Ho 0.88859 0.72037 0.86311 1.00000
  Ho5 Ho 0.11057 0.27483 0.14267 1.00000
  Ho6 Ho 0.77714 0.44161 0.47542 1.00000
  Ho7 Ho 0.44512 0.10873 0.80833 1.00000
  Ho8 Ho 0.11045 0.77558 0.14137 1.00000
  Tm1 Tm 0.77835 0.94199 0.47474 1.00000
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