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Tb2DyErAl2

Alexandria ALEX

Alex-ID: agm054574802 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Tb2DyErAl2
Alex-ID
agm054574802
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
316.04
ų
Cell a
5.0998
Å
Cell b
6.5421
Å
Cell c
9.4724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DyErAl2
Tb
4.00 · 33.3%
Dy
2.00 · 16.7%
Er
2.00 · 16.7%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.2896
eV/atom
Corrected total energy
-55.3194
eV
Raw total energy
-55.3194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
9.1498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

TbDyAl TbErAl

Computed at

2024-10-15 19:01:15.682650

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: agm054574802).

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 agm054574802
data_agm054574802
_cell_length_a     5.09984
_cell_length_b     6.54215
_cell_length_c     9.47238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.03543
_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 0.03469 0.04030 1.00000
  Tb2 Tb 0.00000 0.32032 0.17828 1.00000
  Tb3 Tb 0.50000 0.53469 0.95970 1.00000
  Tb4 Tb 0.00000 0.82032 0.82172 1.00000
  Dy1 Dy 0.50000 0.19544 0.67458 1.00000
  Dy2 Dy 0.50000 0.69544 0.32542 1.00000
  Er1 Er 0.00000 0.98064 0.45866 1.00000
  Er2 Er 0.00000 0.48064 0.54134 1.00000
  Al1 Al 0.00000 0.30079 0.85138 1.00000
  Al2 Al 0.50000 0.21371 0.35350 1.00000
  Al3 Al 0.00000 0.80079 0.14862 1.00000
  Al4 Al 0.50000 0.71371 0.64650 1.00000
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