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Tb2Dy5In4

Alexandria ALEX

Alex-ID: agm003360596 · Space group: Immm (#71)

Basic Information

Formula
Tb2Dy5In4
Alex-ID
agm003360596
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
422.70
ų
Cell a
3.4541
Å
Cell b
8.5115
Å
Cell c
15.0935
Å
α angle
106.38
°
β angle
96.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy5In4
Tb
2.00 · 18.2%
Dy
5.00 · 45.5%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.6898
eV/atom
Formation energy
0.3189
eV/atom
Corrected total energy
-39.8543
eV
Raw total energy
-39.8543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0480
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_148_spg71

Decomposition

Dy5In3 Tb2In

Computed at

2022-02-05 06:14:10.397442

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: agm003360596).

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 agm003360596
data_agm003360596
_cell_length_a     3.45413
_cell_length_b     8.51146
_cell_length_c     15.09353
_cell_angle_alpha  106.37705
_cell_angle_beta   96.57041
_cell_angle_gamma  90.00000
_cell_volume       422.70222
_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 0.09595 0.09595 0.19190 1.00000
  Tb2 Tb 0.90405 0.90405 0.80810 1.00000
  Dy1 Dy 0.20192 0.39812 0.40384 1.00000
  Dy2 Dy 0.79808 0.60188 0.59616 1.00000
  Dy3 Dy 0.20192 0.00572 0.40384 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.79808 0.99428 0.59616 1.00000
  In1 In 0.69765 0.69765 0.39529 1.00000
  In2 In 0.00000 0.32062 0.00000 1.00000
  In3 In 0.30235 0.30235 0.60471 1.00000
  In4 In 1.00000 0.67938 1.00000 1.00000
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