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TbHo3(TmSe3)2

Alexandria ALEX

Alex-ID: agm032882007 · Space group: C2/m (#12)

Basic Information

Formula
TbHo3(TmSe3)2
Alex-ID
agm032882007
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.65
ų
Cell a
9.0456
Å
Cell b
9.0456
Å
Cell c
8.1114
Å
α angle
77.11
°
β angle
102.89
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo3(TmSe3)2
Tb
1.00 · 8.3%
Ho
3.00 · 25.0%
Tm
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.7063
eV/atom
Corrected total energy
-68.7300
eV
Raw total energy
-68.7300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
6.4095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbTmSe2 HoTmSe2 TbHo4Se5

Computed at

2025-01-21 22:08:27

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: agm032882007).

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 agm032882007
data_agm032882007
_cell_length_a     9.04561
_cell_length_b     9.04561
_cell_length_c     8.11135
_cell_angle_alpha  77.11274
_cell_angle_beta   102.88726
_cell_angle_gamma  154.15558
_cell_volume       281.64758
_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 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.16360 0.83640 0.83325 1.00000
  Ho3 Ho 0.83640 0.16360 0.16675 1.00000
  Tm1 Tm 0.16463 0.83537 0.33099 1.00000
  Tm2 Tm 0.83537 0.16463 0.66901 1.00000
  Se1 Se 0.66916 0.33084 0.08734 1.00000
  Se2 Se 0.33143 0.66857 0.41841 1.00000
  Se3 Se 0.33084 0.66916 0.91266 1.00000
  Se4 Se 0.99851 0.00149 0.74649 1.00000
  Se5 Se 0.00149 0.99851 0.25351 1.00000
  Se6 Se 0.66857 0.33143 0.58159 1.00000
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