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Tb5YEr2In

Alexandria ALEX

Alex-ID: agm005152895 · Space group: Cmcm (#63)

Basic Information

Formula
Tb5YEr2In
Alex-ID
agm005152895
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
566.70
ų
Cell a
5.3702
Å
Cell b
10.3112
Å
Cell c
10.5999
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5YEr2In
Tb
10.00 · 55.6%
Y
2.00 · 11.1%
Er
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
0.0013
eV/atom
Corrected total energy
-83.0157
eV
Raw total energy
-83.0157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
25.8707
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Tb3YIn2 TbY3In2 Tb5Er Tb5Er4

Computed at

2023-01-26 03:02:53.258420

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: agm005152895).

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 agm005152895
data_agm005152895
_cell_length_a     5.37017
_cell_length_b     10.31123
_cell_length_c     10.59994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.09402
_cell_volume       566.70095
_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 0.38320 0.76641 0.00823 1.00000
  Tb2 Tb 0.70982 0.41964 0.80704 1.00000
  Tb3 Tb 0.49995 0.99990 0.75803 1.00000
  Tb4 Tb 0.29054 0.58108 0.70967 1.00000
  Tb5 Tb 0.98683 0.97366 0.50829 1.00000
  Tb6 Tb 0.61680 0.23359 0.50823 1.00000
  Tb7 Tb 0.29018 0.58036 0.30704 1.00000
  Tb8 Tb 0.50005 0.00010 0.25803 1.00000
  Tb9 Tb 0.70946 0.41892 0.20967 1.00000
  Tb10 Tb 0.01317 0.02634 0.00829 1.00000
  Y1 Y 0.79423 0.58846 0.50837 1.00000
  Y2 Y 0.20577 0.41154 0.00837 1.00000
  Er1 Er 0.88431 0.76863 0.80120 1.00000
  Er2 Er 0.11588 0.23176 0.71533 1.00000
  Er3 Er 0.11569 0.23137 0.30120 1.00000
  Er4 Er 0.88412 0.76824 0.21533 1.00000
  In1 In 0.59510 0.19021 0.00781 1.00000
  In2 In 0.40490 0.80979 0.50781 1.00000
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