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Tb4Ho8Tm3

Alexandria ALEX

Alex-ID: agm005707235 · Space group: R-3m (#166)

Basic Information

Formula
Tb4Ho8Tm3
Alex-ID
agm005707235
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
474.34
ų
Cell a
6.8592
Å
Cell b
6.8592
Å
Cell c
12.2968
Å
α angle
73.81
°
β angle
73.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Ho8Tm3
Tb
4.00 · 26.7%
Ho
8.00 · 53.3%
Tm
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1457
eV/atom
Formation energy
0.1401
eV/atom
Corrected total energy
-66.4711
eV
Raw total energy
-66.4711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4227
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Tb2Ho7 HoTm5 Tb2Ho

Computed at

2023-06-29 19:09:10.173790

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: agm005707235).

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 agm005707235
data_agm005707235
_cell_length_a     6.85920
_cell_length_b     6.85920
_cell_length_c     12.29685
_cell_angle_alpha  73.80530
_cell_angle_beta   73.80529
_cell_angle_gamma  59.99999
_cell_volume       474.34442
_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
  Tb2 Tb 0.33637 0.33637 0.99090 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 0.66363 0.66363 0.00910 1.00000
  Ho1 Ho 0.24468 0.24468 0.26595 1.00000
  Ho2 Ho 0.24728 0.75010 0.25252 1.00000
  Ho3 Ho 0.75010 0.75010 0.25252 1.00000
  Ho4 Ho 0.75010 0.24728 0.25252 1.00000
  Ho5 Ho 0.75532 0.75532 0.73405 1.00000
  Ho6 Ho 0.75272 0.24990 0.74748 1.00000
  Ho7 Ho 0.24990 0.24990 0.74748 1.00000
  Ho8 Ho 0.24990 0.75272 0.74748 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
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