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Tb3Ho2Tm

Alexandria ALEX

Alex-ID: agm077897341 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3Ho2Tm
Alex-ID
agm077897341
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
371.57
ų
Cell a
6.1310
Å
Cell b
6.1310
Å
Cell c
11.4114
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho2Tm
Tb
6.00 · 50.0%
Ho
4.00 · 33.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
0.0010
eV/atom
Corrected total energy
-55.0390
eV
Raw total energy
-55.0390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.7356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_977_spg36

Decomposition

Tb2Ho7 HoTm5 Tb2Ho

Computed at

2025-01-10 08:52:21

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: agm077897341).

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 agm077897341
data_agm077897341
_cell_length_a     6.13104
_cell_length_b     6.13104
_cell_length_c     11.41138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97498
_cell_volume       371.57462
_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 0.83377 0.16623 0.50000 1.00000
  Tb2 Tb 0.16623 0.83377 0.50000 1.00000
  Tb3 Tb 0.16623 0.83377 0.00000 1.00000
  Tb4 Tb 0.83377 0.16623 0.00000 1.00000
  Tb5 Tb 0.50000 0.50000 0.50000 1.00000
  Tb6 Tb 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.16612 0.49973 0.25000 1.00000
  Ho2 Ho 0.83388 0.50027 0.75000 1.00000
  Ho3 Ho 0.50027 0.83388 0.75000 1.00000
  Ho4 Ho 0.49973 0.16612 0.25000 1.00000
  Tm1 Tm 0.16737 0.16737 0.75000 1.00000
  Tm2 Tm 0.83263 0.83263 0.25000 1.00000
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