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Tb4Ho5Tm2

Alexandria ALEX

Alex-ID: agm005651576 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Ho5Tm2
Alex-ID
agm005651576
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.36
ų
Cell a
3.6193
Å
Cell b
9.8379
Å
Cell c
12.5729
Å
α angle
123.90
°
β angle
81.74
°
γ angle
111.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Ho5Tm2
Tb
4.00 · 36.4%
Ho
5.00 · 45.5%
Tm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
0.0593
eV/atom
Corrected total energy
-49.7123
eV
Raw total energy
-49.7123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0676
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

Tb2Ho7 HoTm5 Tb2Ho

Computed at

2023-06-24 08:52:20.731036

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: agm005651576).

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 agm005651576
data_agm005651576
_cell_length_a     3.61925
_cell_length_b     9.83790
_cell_length_c     12.57292
_cell_angle_alpha  123.90426
_cell_angle_beta   81.73954
_cell_angle_gamma  111.59776
_cell_volume       344.36211
_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 0.75443 0.42641 0.34333 1.00000
  Tb2 Tb 0.32670 0.35379 0.05409 1.00000
  Tb3 Tb 0.24557 0.57359 0.65667 1.00000
  Tb4 Tb 0.67330 0.64621 0.94591 1.00000
  Ho1 Ho 0.92063 0.03862 0.23618 1.00000
  Ho2 Ho 0.07937 0.96138 0.76382 1.00000
  Ho3 Ho 0.57987 0.82931 0.49843 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.42013 0.17069 0.50157 1.00000
  Tm1 Tm 0.89067 0.27628 0.77105 1.00000
  Tm2 Tm 0.10933 0.72372 0.22895 1.00000
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