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Tb2Ho3Tm5

Alexandria ALEX

Alex-ID: agm005603454 · Space group: C2/c (#15)

Basic Information

Formula
Tb2Ho3Tm5
Alex-ID
agm005603454
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
632.12
ų
Cell a
9.3797
Å
Cell b
9.3524
Å
Cell c
10.9598
Å
α angle
125.76
°
β angle
125.82
°
γ angle
68.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho3Tm5
Tb
4.00 · 20.0%
Ho
6.00 · 30.0%
Tm
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2113
eV/atom
Formation energy
0.2035
eV/atom
Corrected total energy
-86.6461
eV
Raw total energy
-86.6461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
35.3835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Tb2Ho7 HoTm5 Tb2Ho

Computed at

2023-06-25 13:53:25.395112

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: agm005603454).

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 agm005603454
data_agm005603454
_cell_length_a     9.37967
_cell_length_b     9.35238
_cell_length_c     10.95977
_cell_angle_alpha  125.75987
_cell_angle_beta   125.81541
_cell_angle_gamma  68.37189
_cell_volume       632.12187
_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 0.76852 0.02887 0.74986 1.00000
  Tb2 Tb 0.23148 0.97113 0.25014 1.00000
  Tb3 Tb 0.48134 0.72099 0.74986 1.00000
  Tb4 Tb 0.51866 0.27901 0.25014 1.00000
  Ho1 Ho 0.22793 0.97793 0.95585 1.00000
  Ho2 Ho 0.77207 0.02207 0.04415 1.00000
  Ho3 Ho 0.72320 0.48482 0.25694 1.00000
  Ho4 Ho 0.27680 0.51518 0.74306 1.00000
  Ho5 Ho 0.03373 0.77212 0.25694 1.00000
  Ho6 Ho 0.96627 0.22788 0.74306 1.00000
  Tm1 Tm 0.26965 0.51965 0.03929 1.00000
  Tm2 Tm 0.73035 0.48035 0.96071 1.00000
  Tm3 Tm 0.02694 0.77694 0.55388 1.00000
  Tm4 Tm 0.52320 0.27320 0.54640 1.00000
  Tm5 Tm 0.97306 0.22306 0.44612 1.00000
  Tm6 Tm 0.47680 0.72680 0.45360 1.00000
  Tm7 Tm 0.88194 0.62888 0.73802 1.00000
  Tm8 Tm 0.11806 0.37112 0.26198 1.00000
  Tm9 Tm 0.35608 0.10914 0.73802 1.00000
  Tm10 Tm 0.64392 0.89086 0.26198 1.00000
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