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Tb3Ho2Tm5

Alexandria ALEX

Alex-ID: agm005603442 · Space group: C2/c (#15)

Basic Information

Formula
Tb3Ho2Tm5
Alex-ID
agm005603442
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
634.24
ų
Cell a
9.3665
Å
Cell b
9.3621
Å
Cell c
9.3913
Å
α angle
108.44
°
β angle
108.45
°
γ angle
111.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho2Tm5
Tb
6.00 · 30.0%
Ho
4.00 · 20.0%
Tm
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2110
eV/atom
Formation energy
0.2034
eV/atom
Corrected total energy
-86.7558
eV
Raw total energy
-86.7558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
34.7551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

HoTm5 Tb5Tm Tb2Ho

Computed at

2023-06-25 13:09:13.823448

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: agm005603442).

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 agm005603442
data_agm005603442
_cell_length_a     9.36653
_cell_length_b     9.36210
_cell_length_c     9.39133
_cell_angle_alpha  108.43516
_cell_angle_beta   108.45462
_cell_angle_gamma  111.43151
_cell_volume       634.24048
_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 0.26760 0.01760 0.03520 1.00000
  Tb2 Tb 0.73240 0.98240 0.96480 1.00000
  Tb3 Tb 0.52508 0.47787 0.25521 1.00000
  Tb4 Tb 0.47492 0.52213 0.74479 1.00000
  Tb5 Tb 0.23013 0.77734 0.25521 1.00000
  Tb6 Tb 0.76987 0.22266 0.74479 1.00000
  Ho1 Ho 0.96961 0.01813 0.73980 1.00000
  Ho2 Ho 0.03039 0.98187 0.26020 1.00000
  Ho3 Ho 0.27019 0.72167 0.73980 1.00000
  Ho4 Ho 0.72981 0.27833 0.26020 1.00000
  Tm1 Tm 0.22960 0.47960 0.95920 1.00000
  Tm2 Tm 0.77040 0.52040 0.04080 1.00000
  Tm3 Tm 0.97233 0.72233 0.44465 1.00000
  Tm4 Tm 0.47291 0.22291 0.44582 1.00000
  Tm5 Tm 0.02767 0.27767 0.55535 1.00000
  Tm6 Tm 0.52709 0.77709 0.55418 1.00000
  Tm7 Tm 0.86688 0.60968 0.72699 1.00000
  Tm8 Tm 0.13312 0.39032 0.27301 1.00000
  Tm9 Tm 0.36011 0.11731 0.72699 1.00000
  Tm10 Tm 0.63989 0.88269 0.27301 1.00000
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