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Tb2DyErSb4

Alexandria ALEX

Alex-ID: agm026155117 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Tb2DyErSb4
Alex-ID
agm026155117
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
238.37
ų
Cell a
7.5955
Å
Cell b
7.5955
Å
Cell c
7.5955
Å
α angle
131.83
°
β angle
131.83
°
γ angle
70.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DyErSb4
Tb
2.00 · 25.0%
Dy
1.00 · 12.5%
Er
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.1289
eV/atom
Corrected total energy
-43.9516
eV
Raw total energy
-43.9516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
1.4930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_934_spg1

Decomposition

DyEr3Sb4 Tb3DySb4

Computed at

2025-01-21 20:19:30

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: agm026155117).

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 agm026155117
data_agm026155117
_cell_length_a     7.59550
_cell_length_b     7.59550
_cell_length_c     7.59550
_cell_angle_alpha  131.83173
_cell_angle_beta   131.83173
_cell_angle_gamma  70.49492
_cell_volume       238.37465
_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 0.00000 1.00000
  Tb2 Tb 0.25000 0.75000 0.50000 1.00000
  Dy1 Dy 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.24871 0.24871 0.00000 1.00000
  Sb2 Sb 0.75129 0.75129 0.00000 1.00000
  Sb3 Sb 0.99955 0.49955 0.50000 1.00000
  Sb4 Sb 0.50045 0.00045 0.50000 1.00000
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