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Tb2Ho3Se4

Alexandria ALEX

Alex-ID: agm005693274 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb2Ho3Se4
Alex-ID
agm005693274
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
228.44
ų
Cell a
3.9738
Å
Cell b
3.9739
Å
Cell c
16.7025
Å
α angle
90.02
°
β angle
89.98
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho3Se4
Tb
2.00 · 22.2%
Ho
3.00 · 33.3%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-1.5333
eV/atom
Corrected total energy
-50.7625
eV
Raw total energy
-50.7625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.9893
Total magnetisation
0.0086
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

TbHo4Se5 Tb4HoSe5 Ho

Computed at

2023-06-30 21:23:44.767760

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: agm005693274).

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 agm005693274
data_agm005693274
_cell_length_a     3.97385
_cell_length_b     3.97386
_cell_length_c     16.70248
_cell_angle_alpha  90.01651
_cell_angle_beta   89.98389
_cell_angle_gamma  119.99270
_cell_volume       228.43764
_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 0.66693 0.33307 0.79162 1.00000
  Tb2 Tb 0.33307 0.66693 0.20838 1.00000
  Ho1 Ho 0.66646 0.33354 0.41722 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.33354 0.66646 0.58278 1.00000
  Se1 Se 0.33347 0.66653 0.89757 1.00000
  Se2 Se 0.99973 0.00027 0.31180 1.00000
  Se3 Se 0.00027 0.99973 0.68820 1.00000
  Se4 Se 0.66653 0.33347 0.10243 1.00000
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