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Tb2YHoTm

Alexandria ALEX

Alex-ID: agm054092773 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tb2YHoTm
Alex-ID
agm054092773
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
318.89
ų
Cell a
6.2733
Å
Cell b
5.6128
Å
Cell c
9.5844
Å
α angle
90.00
°
β angle
109.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YHoTm
Tb
4.00 · 40.0%
Y
2.00 · 20.0%
Ho
2.00 · 20.0%
Tm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
0.0049
eV/atom
Corrected total energy
-49.5065
eV
Raw total energy
-49.5065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

Tb5Y HoTm5 Y5Tm Tb2Ho

Computed at

2025-03-07 22:13:36

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: agm054092773).

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 agm054092773
data_agm054092773
_cell_length_a     6.27333
_cell_length_b     5.61279
_cell_length_c     9.58444
_cell_angle_alpha  90.00000
_cell_angle_beta   109.10306
_cell_angle_gamma  90.00000
_cell_volume       318.89205
_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 0.26656 0.75000 0.70093 1.00000
  Tb2 Tb 0.73344 0.25000 0.29907 1.00000
  Tb3 Tb 0.53453 0.25000 0.89988 1.00000
  Tb4 Tb 0.46547 0.75000 0.10012 1.00000
  Y1 Y 0.33030 0.25000 0.49945 1.00000
  Y2 Y 0.66970 0.75000 0.50055 1.00000
  Ho1 Ho 0.86601 0.75000 0.89975 1.00000
  Ho2 Ho 0.13399 0.25000 0.10025 1.00000
  Tm1 Tm 0.06527 0.75000 0.29861 1.00000
  Tm2 Tm 0.93473 0.25000 0.70139 1.00000
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