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Tb5ErIn6

Alexandria ALEX

Alex-ID: agm014342128 · Space group: Immm (#71)

Basic Information

Formula
Tb5ErIn6
Alex-ID
agm014342128
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
320.57
ų
Cell a
9.2570
Å
Cell b
9.2570
Å
Cell c
9.2570
Å
α angle
146.39
°
β angle
132.56
°
γ angle
59.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5ErIn6
Tb
5.00 · 41.7%
Er
1.00 · 8.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.4510
eV/atom
Corrected total energy
-49.7547
eV
Raw total energy
-49.7547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
7.0727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_305_spg2

Decomposition

Tb5ErIn6

Computed at

2024-11-15 02:01:33.889354

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: agm014342128).

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 agm014342128
data_agm014342128
_cell_length_a     9.25702
_cell_length_b     9.25702
_cell_length_c     9.25702
_cell_angle_alpha  146.38731
_cell_angle_beta   132.56391
_cell_angle_gamma  59.38873
_cell_volume       320.56763
_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 0.16782 0.66782 0.50000 1.00000
  Tb2 Tb 0.33373 0.33373 0.00000 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Tb4 Tb 0.66627 0.66627 0.00000 1.00000
  Tb5 Tb 0.83218 0.33218 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  In1 In 0.08249 0.83435 0.24814 1.00000
  In2 In 0.58621 0.83435 0.75186 1.00000
  In3 In 0.24648 0.50000 0.74648 1.00000
  In4 In 0.75352 0.50000 0.25352 1.00000
  In5 In 0.41379 0.16565 0.24814 1.00000
  In6 In 0.91751 0.16565 0.75186 1.00000
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