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Tb2Ho2Tm2Th

Alexandria ALEX

Alex-ID: agm004557421 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ho2Tm2Th
Alex-ID
agm004557421
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.34
ų
Cell a
3.4444
Å
Cell b
8.7765
Å
Cell c
8.7248
Å
α angle
120.47
°
β angle
90.00
°
γ angle
101.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho2Tm2Th
Tb
2.00 · 28.6%
Ho
2.00 · 28.6%
Tm
2.00 · 28.6%
Th
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
0.1155
eV/atom
Corrected total energy
-33.9784
eV
Raw total energy
-33.9784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
10.4751
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D2_197_spg12

Decomposition

Ho2Th Tb2Ho HoTm5 Tm2Th

Computed at

2022-06-23 03:11:21.350041

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: agm004557421).

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 agm004557421
data_agm004557421
_cell_length_a     3.44436
_cell_length_b     8.77654
_cell_length_c     8.72480
_cell_angle_alpha  120.47467
_cell_angle_beta   90.00000
_cell_angle_gamma  101.31633
_cell_volume       221.34129
_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 0.56778 0.13556 0.90695 1.00000
  Tb2 Tb 0.43222 0.86444 0.09305 1.00000
  Ho1 Ho 0.65269 0.30538 0.36166 1.00000
  Ho2 Ho 0.34731 0.69462 0.63834 1.00000
  Tm1 Tm 0.27432 0.54863 0.19631 1.00000
  Tm2 Tm 0.72568 0.45137 0.80369 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
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