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TbDy(ErAl)2

Alexandria ALEX

Alex-ID: agm044759736 · Space group: Pmc2_1 (#26)

Basic Information

Formula
TbDy(ErAl)2
Alex-ID
agm044759736
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
312.85
ų
Cell a
5.0814
Å
Cell b
6.5271
Å
Cell c
9.4328
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy(ErAl)2
Tb
2.00 · 16.7%
Dy
2.00 · 16.7%
Er
4.00 · 33.3%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.2922
eV/atom
Corrected total energy
-55.2123
eV
Raw total energy
-55.2122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.3714
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

TbErAl DyErAl

Computed at

2024-09-25 11:40:04.299629

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: agm044759736).

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 agm044759736
data_agm044759736
_cell_length_a     5.08136
_cell_length_b     6.52709
_cell_length_c     9.43283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.85412
_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 0.19405 0.67789 1.00000
  Tb2 Tb 0.50000 0.69405 0.32211 1.00000
  Dy1 Dy 0.00000 0.98111 0.45946 1.00000
  Dy2 Dy 0.00000 0.48111 0.54054 1.00000
  Er1 Er 0.50000 0.03554 0.04054 1.00000
  Er2 Er 0.00000 0.32008 0.17605 1.00000
  Er3 Er 0.50000 0.53554 0.95946 1.00000
  Er4 Er 0.00000 0.82008 0.82395 1.00000
  Al1 Al 0.00000 0.30047 0.85483 1.00000
  Al2 Al 0.50000 0.21435 0.35067 1.00000
  Al3 Al 0.00000 0.80047 0.14517 1.00000
  Al4 Al 0.50000 0.71435 0.64933 1.00000
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