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Tb3Ho2Tm7

Alexandria ALEX

Alex-ID: agm101129403 · Space group: R-3 (#148)

Basic Information

Formula
Tb3Ho2Tm7
Alex-ID
agm101129403
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
364.48
ų
Cell a
6.0935
Å
Cell b
6.0948
Å
Cell c
11.8661
Å
α angle
75.13
°
β angle
75.13
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho2Tm7
Tb
3.00 · 25.0%
Ho
2.00 · 16.7%
Tm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
0.0047
eV/atom
Corrected total energy
-54.2980
eV
Raw total energy
-54.2980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
16.2782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

HoTm5 Tb5Tm Tb2Ho

Computed at

2025-05-17 14:57:28

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: agm101129403).

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 agm101129403
data_agm101129403
_cell_length_a     6.09354
_cell_length_b     6.09484
_cell_length_c     11.86614
_cell_angle_alpha  75.12758
_cell_angle_beta   75.13225
_cell_angle_gamma  59.99015
_cell_volume       364.48020
_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 0.83336 0.83333 0.49990 1.00000
  Tb3 Tb 0.16664 0.16667 0.50010 1.00000
  Ho1 Ho 0.66664 0.66673 0.99993 1.00000
  Ho2 Ho 0.33336 0.33327 0.00007 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.24998 0.58362 0.25001 1.00000
  Tm3 Tm 0.91523 0.25128 0.25002 1.00000
  Tm4 Tm 0.58237 0.91649 0.25004 1.00000
  Tm5 Tm 0.75002 0.41638 0.74999 1.00000
  Tm6 Tm 0.41763 0.08351 0.74996 1.00000
  Tm7 Tm 0.08477 0.74872 0.74998 1.00000
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