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Tb6CeHo3

Alexandria ALEX

Alex-ID: agm005997442 · Space group: C2/m (#12)

Basic Information

Formula
Tb6CeHo3
Alex-ID
agm005997442
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.94
ų
Cell a
6.4665
Å
Cell b
7.7302
Å
Cell c
8.3762
Å
α angle
94.13
°
β angle
67.29
°
γ angle
65.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6CeHo3
Tb
6.00 · 60.0%
Ce
1.00 · 10.0%
Ho
3.00 · 30.0%

Energy & Stability

Energy above hull
0.3663
eV/atom
Formation energy
0.3615
eV/atom
Corrected total energy
-43.8486
eV
Raw total energy
-43.8486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
19.8961
Total magnetisation
1.5266
μB

Additional Information

Prototype ID

AB3C6_427_spg12

Decomposition

Tb2Ho Ce

Computed at

2023-09-13 22:53:18

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: agm005997442).

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 agm005997442
data_agm005997442
_cell_length_a     6.46647
_cell_length_b     7.73024
_cell_length_c     8.37622
_cell_angle_alpha  94.13399
_cell_angle_beta   67.29413
_cell_angle_gamma  65.27539
_cell_volume       336.94432
_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 0.68580 0.81997 0.32661 1.00000
  Tb2 Tb 0.83238 0.18003 0.67339 1.00000
  Tb3 Tb 0.31420 0.18003 0.67339 1.00000
  Tb4 Tb 0.16762 0.81997 0.32661 1.00000
  Tb5 Tb 0.74074 0.46860 0.04992 1.00000
  Tb6 Tb 0.25926 0.53140 0.95008 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.21882 0.28766 0.27469 1.00000
  Ho2 Ho 0.78118 0.71234 0.72531 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
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