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Tb5Ho6Er

Alexandria ALEX

Alex-ID: agm014733102 · Space group: P-31m (#162)

Basic Information

Formula
Tb5Ho6Er
Alex-ID
agm014733102
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
372.26
ų
Cell a
6.1356
Å
Cell b
6.1356
Å
Cell c
11.4181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Ho6Er
Tb
5.00 · 41.7%
Ho
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
0.0016
eV/atom
Corrected total energy
-55.1765
eV
Raw total energy
-55.1765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
14.5391
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_76_spg65

Decomposition

Tb2Ho7 Tb2Ho5Er2 Tb2Ho

Computed at

2025-03-13 02:08:10

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: agm014733102).

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 agm014733102
data_agm014733102
_cell_length_a     6.13564
_cell_length_b     6.13564
_cell_length_c     11.41814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       372.25971
_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 0.33333 0.66667 0.50000 1.00000
  Tb2 Tb 0.66667 0.33333 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.33333 0.66667 0.00000 1.00000
  Tb5 Tb 0.66667 0.33333 0.50000 1.00000
  Ho1 Ho 0.33282 0.33282 0.24958 1.00000
  Ho2 Ho 0.00000 0.33282 0.75042 1.00000
  Ho3 Ho 0.33282 0.00000 0.75042 1.00000
  Ho4 Ho 0.66718 0.00000 0.24958 1.00000
  Ho5 Ho 0.00000 0.66718 0.24958 1.00000
  Ho6 Ho 0.66718 0.66718 0.75042 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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