Navigation

HEAS Data Platform · Materials Science Database

Tb2YErSb4

Alexandria ALEX

Alex-ID: agm030221672 · Space group: Imma (#74)

Basic Information

Formula
Tb2YErSb4
Alex-ID
agm030221672
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
478.18
ų
Cell a
8.7775
Å
Cell b
8.7775
Å
Cell c
8.7775
Å
α angle
120.04
°
β angle
119.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YErSb4
Tb
4.00 · 25.0%
Y
2.00 · 12.5%
Er
2.00 · 12.5%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.1382
eV/atom
Corrected total energy
-91.7722
eV
Raw total energy
-91.7721
eV

Electronic Structure

Indirect band gap
0.0001
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.6445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

YEr3Sb4 Tb3YSb4

Computed at

2024-12-04 17:55:25

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: agm030221672).

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 agm030221672
data_agm030221672
_cell_length_a     8.77752
_cell_length_b     8.77752
_cell_length_c     8.77752
_cell_angle_alpha  120.04013
_cell_angle_beta   119.96307
_cell_angle_gamma  89.99725
_cell_volume       478.17847
_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 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.75151 0.25111 0.50040 1.00000
  Sb2 Sb 0.25071 0.25111 0.99960 1.00000
  Sb3 Sb 0.74929 0.74889 0.00040 1.00000
  Sb4 Sb 0.24849 0.74889 0.49960 1.00000
  Sb5 Sb 0.24978 0.25203 0.50225 1.00000
  Sb6 Sb 0.24978 0.74753 0.99775 1.00000
  Sb7 Sb 0.75022 0.25247 0.00225 1.00000
  Sb8 Sb 0.75022 0.74797 0.49775 1.00000
Get direct link