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TbPr2YHo6

Alexandria ALEX

Alex-ID: agm004978652 · Space group: C2/c (#15)

Basic Information

Formula
TbPr2YHo6
Alex-ID
agm004978652
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
652.82
ų
Cell a
9.7201
Å
Cell b
8.7901
Å
Cell c
8.7901
Å
α angle
118.32
°
β angle
94.65
°
γ angle
94.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2YHo6
Tb
2.00 · 10.0%
Pr
4.00 · 20.0%
Y
2.00 · 10.0%
Ho
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
0.1184
eV/atom
Corrected total energy
-93.9016
eV
Raw total energy
-93.9016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
27.7578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

TbHo8 PrHo8 PrYHo TbPrHo4

Computed at

2022-08-06 04:22:51.396379

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: agm004978652).

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 agm004978652
data_agm004978652
_cell_length_a     9.72010
_cell_length_b     8.79005
_cell_length_c     8.79005
_cell_angle_alpha  118.31692
_cell_angle_beta   94.65362
_cell_angle_gamma  94.65362
_cell_volume       652.82309
_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 0.25000 0.40631 0.59369 1.00000
  Tb2 Tb 0.75000 0.59369 0.40631 1.00000
  Pr1 Pr 0.45784 0.80827 0.70187 1.00000
  Pr2 Pr 0.04216 0.29813 0.19173 1.00000
  Pr3 Pr 0.54216 0.19173 0.29813 1.00000
  Pr4 Pr 0.95784 0.70187 0.80827 1.00000
  Y1 Y 0.25000 0.98268 0.01732 1.00000
  Y2 Y 0.75000 0.01732 0.98268 1.00000
  Ho1 Ho 0.05722 0.12602 0.74304 1.00000
  Ho2 Ho 0.44278 0.25696 0.87398 1.00000
  Ho3 Ho 0.94278 0.87398 0.25696 1.00000
  Ho4 Ho 0.55722 0.74304 0.12602 1.00000
  Ho5 Ho 0.31234 0.97576 0.42310 1.00000
  Ho6 Ho 0.18766 0.57690 0.02424 1.00000
  Ho7 Ho 0.68766 0.02424 0.57690 1.00000
  Ho8 Ho 0.81234 0.42310 0.97576 1.00000
  Ho9 Ho 0.11912 0.70830 0.49837 1.00000
  Ho10 Ho 0.38088 0.50163 0.29170 1.00000
  Ho11 Ho 0.88088 0.29170 0.50163 1.00000
  Ho12 Ho 0.61912 0.49837 0.70830 1.00000
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