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TbY2ErSe4

Alexandria ALEX

Alex-ID: agm033183890 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TbY2ErSe4
Alex-ID
agm033183890
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
191.52
ų
Cell a
7.0555
Å
Cell b
7.0555
Å
Cell c
7.0555
Å
α angle
131.75
°
β angle
131.75
°
γ angle
70.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2ErSe4
Tb
1.00 · 12.5%
Y
2.00 · 25.0%
Er
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.7458
eV/atom
Corrected total energy
-50.0502
eV
Raw total energy
-50.0502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.3778
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D4_933_spg8

Decomposition

Tb3Er2Se5 YErSe2 TbY4Se5

Computed at

2025-02-28 19:27:44

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: agm033183890).

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 agm033183890
data_agm033183890
_cell_length_a     7.05547
_cell_length_b     7.05547
_cell_length_c     7.05547
_cell_angle_alpha  131.75022
_cell_angle_beta   131.75022
_cell_angle_gamma  70.62381
_cell_volume       191.51535
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.74766 0.74766 0.00000 1.00000
  Se4 Se 0.25234 0.25234 0.00000 1.00000
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