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Tb2Ho5Tm3

Alexandria ALEX

Alex-ID: agm005603469 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tb2Ho5Tm3
Alex-ID
agm005603469
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
636.86
ų
Cell a
9.3505
Å
Cell b
9.4005
Å
Cell c
10.9813
Å
α angle
125.70
°
β angle
125.60
°
γ angle
68.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho5Tm3
Tb
4.00 · 20.0%
Ho
10.00 · 50.0%
Tm
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2109
eV/atom
Formation energy
0.2047
eV/atom
Corrected total energy
-87.0502
eV
Raw total energy
-87.0502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
36.0027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Tb2Ho7 HoTm5 Tb2Ho

Computed at

2023-06-25 13:59:03.993769

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: agm005603469).

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 agm005603469
data_agm005603469
_cell_length_a     9.35049
_cell_length_b     9.40046
_cell_length_c     10.98129
_cell_angle_alpha  125.70212
_cell_angle_beta   125.60030
_cell_angle_gamma  68.57043
_cell_volume       636.85614
_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 0.77995 0.01818 0.75197 1.00000
  Tb2 Tb 0.22005 0.98182 0.24803 1.00000
  Tb3 Tb 0.47202 0.73379 0.75197 1.00000
  Tb4 Tb 0.52798 0.26621 0.24803 1.00000
  Ho1 Ho 0.27953 0.52953 0.05906 1.00000
  Ho2 Ho 0.72047 0.47047 0.94094 1.00000
  Ho3 Ho 0.01842 0.76842 0.53685 1.00000
  Ho4 Ho 0.52189 0.27189 0.54378 1.00000
  Ho5 Ho 0.98158 0.23158 0.46315 1.00000
  Ho6 Ho 0.47811 0.72811 0.45622 1.00000
  Ho7 Ho 0.87319 0.61972 0.76930 1.00000
  Ho8 Ho 0.12681 0.38028 0.23070 1.00000
  Ho9 Ho 0.39611 0.14958 0.76930 1.00000
  Ho10 Ho 0.60389 0.85042 0.23070 1.00000
  Tm1 Tm 0.22435 0.97435 0.94869 1.00000
  Tm2 Tm 0.77565 0.02565 0.05131 1.00000
  Tm3 Tm 0.72757 0.46364 0.23965 1.00000
  Tm4 Tm 0.27243 0.53636 0.76035 1.00000
  Tm5 Tm 0.01208 0.77601 0.23965 1.00000
  Tm6 Tm 0.98792 0.22399 0.76035 1.00000
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