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TbHo4Tm7

Alexandria ALEX

Alex-ID: agm061120748 · Space group: P-1 (#2)

Basic Information

Formula
TbHo4Tm7
Alex-ID
agm061120748
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
364.29
ų
Cell a
6.1050
Å
Cell b
7.0633
Å
Cell c
8.6907
Å
α angle
90.03
°
β angle
103.57
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo4Tm7
Tb
1.00 · 8.3%
Ho
4.00 · 33.3%
Tm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
0.0020
eV/atom
Corrected total energy
-54.2232
eV
Raw total energy
-54.2232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
16.8942
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C7_524_spg2

Decomposition

Tb2Ho7 HoTm5 Tb2Ho

Computed at

2024-12-06 09:27:27

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: agm061120748).

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 agm061120748
data_agm061120748
_cell_length_a     6.10497
_cell_length_b     7.06333
_cell_length_c     8.69071
_cell_angle_alpha  90.02692
_cell_angle_beta   103.57417
_cell_angle_gamma  89.97448
_cell_volume       364.28737
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.72165 0.74892 0.66530 1.00000
  Ho2 Ho 0.27835 0.25108 0.33470 1.00000
  Ho3 Ho 0.77694 0.99993 0.33382 1.00000
  Ho4 Ho 0.22306 0.00007 0.66618 1.00000
  Tm1 Tm 0.49963 0.74893 0.00022 1.00000
  Tm2 Tm 0.50037 0.25107 0.99978 1.00000
  Tm3 Tm 0.27775 0.74852 0.33421 1.00000
  Tm4 Tm 0.72225 0.25148 0.66579 1.00000
  Tm5 Tm 0.77863 0.49992 0.33401 1.00000
  Tm6 Tm 0.00000 0.50000 0.00000 1.00000
  Tm7 Tm 0.22137 0.50008 0.66599 1.00000
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