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Tb6Pr3Y2Ho

Alexandria ALEX

Alex-ID: agm021683372 · Space group: P-31m (#162)

Basic Information

Formula
Tb6Pr3Y2Ho
Alex-ID
agm021683372
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
394.55
ų
Cell a
6.2631
Å
Cell b
6.2631
Å
Cell c
11.6142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pr3Y2Ho
Tb
6.00 · 50.0%
Pr
3.00 · 25.0%
Y
2.00 · 16.7%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
0.0035
eV/atom
Corrected total energy
-59.6079
eV
Raw total energy
-59.6079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
14.8247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Tb5Pr3 PrYHo Tb5Pr PrY2

Computed at

2025-03-13 02:41:48

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: agm021683372).

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 agm021683372
data_agm021683372
_cell_length_a     6.26313
_cell_length_b     6.26313
_cell_length_c     11.61419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       394.54993
_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 0.33205 0.00000 0.24656 1.00000
  Tb2 Tb 0.33205 0.33205 0.75344 1.00000
  Tb3 Tb 0.66795 0.00000 0.75344 1.00000
  Tb4 Tb 0.00000 0.33205 0.24656 1.00000
  Tb5 Tb 0.66795 0.66795 0.24656 1.00000
  Tb6 Tb 0.00000 0.66795 0.75344 1.00000
  Pr1 Pr 0.66667 0.33333 0.50000 1.00000
  Pr2 Pr 0.33333 0.66667 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.33333 0.66667 0.00000 1.00000
  Y2 Y 0.66667 0.33333 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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