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Tb2Y6HoTm3

Alexandria ALEX

Alex-ID: agm004634232 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Y6HoTm3
Alex-ID
agm004634232
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.78
ų
Cell a
6.1370
Å
Cell b
6.1370
Å
Cell c
11.7530
Å
α angle
94.98
°
β angle
94.98
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y6HoTm3
Tb
2.00 · 16.7%
Y
6.00 · 50.0%
Ho
1.00 · 8.3%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-65.7360
eV
Raw total energy
-65.7360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
17.7637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Tb5Y HoTm5 Y5Tm Tb2Ho

Computed at

2022-06-30 22:00:49.013338

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: agm004634232).

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 agm004634232
data_agm004634232
_cell_length_a     6.13705
_cell_length_b     6.13705
_cell_length_c     11.75301
_cell_angle_alpha  94.98293
_cell_angle_beta   94.98293
_cell_angle_gamma  119.93573
_cell_volume       377.77970
_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 0.33334 0.66666 0.00000 1.00000
  Tb2 Tb 0.66666 0.33334 0.00000 1.00000
  Y1 Y 0.91596 0.58274 0.74853 1.00000
  Y2 Y 0.75096 0.75096 0.25158 1.00000
  Y3 Y 0.08404 0.41726 0.25147 1.00000
  Y4 Y 0.58274 0.91596 0.74853 1.00000
  Y5 Y 0.24904 0.24904 0.74842 1.00000
  Y6 Y 0.41726 0.08404 0.25147 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.16666 0.83334 0.50000 1.00000
  Tm2 Tm 0.83334 0.16666 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
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