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Tb2TmSe3

Alexandria ALEX

Alex-ID: agm041002148 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2TmSe3
Alex-ID
agm041002148
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
143.16
ų
Cell a
9.1305
Å
Cell b
9.1305
Å
Cell c
9.1305
Å
α angle
154.28
°
β angle
154.28
°
γ angle
36.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TmSe3
Tb
2.00 · 33.3%
Tm
1.00 · 16.7%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.7265
eV/atom
Corrected total energy
-34.5672
eV
Raw total energy
-34.5672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4015
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Tb4TmSe5 TbTmSe2

Computed at

2025-02-03 03:30:30

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: agm041002148).

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 agm041002148
data_agm041002148
_cell_length_a     9.13049
_cell_length_b     9.13049
_cell_length_c     9.13049
_cell_angle_alpha  154.27952
_cell_angle_beta   154.27952
_cell_angle_gamma  36.69346
_cell_volume       143.16372
_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 0.67210 0.67210 0.00000 1.00000
  Tb2 Tb 0.32790 0.32790 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83809 0.83809 0.00000 1.00000
  Se3 Se 0.16191 0.16191 0.00000 1.00000
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