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TbEr2Se3

Alexandria ALEX

Alex-ID: agm015192306 · Space group: C2/m (#12)

Basic Information

Formula
TbEr2Se3
Alex-ID
agm015192306
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.91
ų
Cell a
7.0239
Å
Cell b
7.0239
Å
Cell c
7.0498
Å
α angle
80.48
°
β angle
99.52
°
γ angle
59.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr2Se3
Tb
2.00 · 16.7%
Er
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.7184
eV/atom
Corrected total energy
-69.0806
eV
Raw total energy
-69.0805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
5.4570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

TbEr4Se5 Tb2Er3Se5

Computed at

2024-12-12 00:58:48

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: agm015192306).

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 agm015192306
data_agm015192306
_cell_length_a     7.02392
_cell_length_b     7.02392
_cell_length_c     7.04985
_cell_angle_alpha  80.47853
_cell_angle_beta   99.52147
_cell_angle_gamma  59.60843
_cell_volume       282.91239
_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 0.66713 0.66713 0.50000 1.00000
  Tb2 Tb 0.33287 0.33287 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.83069 0.83069 0.00000 1.00000
  Er4 Er 0.16931 0.16931 0.00000 1.00000
  Se1 Se 0.75540 0.24460 0.75493 1.00000
  Se2 Se 0.24460 0.75540 0.24507 1.00000
  Se3 Se 0.08450 0.58609 0.75306 1.00000
  Se4 Se 0.41391 0.91550 0.75306 1.00000
  Se5 Se 0.58609 0.08450 0.24694 1.00000
  Se6 Se 0.91550 0.41391 0.24694 1.00000
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