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TbDyYEr3

Alexandria ALEX

Alex-ID: agm021614745 · Space group: Cmcm (#63)

Basic Information

Formula
TbDyYEr3
Alex-ID
agm021614745
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
373.10
ų
Cell a
9.3648
Å
Cell b
9.3648
Å
Cell c
11.4309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDyYEr3
Tb
2.00 · 16.7%
Dy
2.00 · 16.7%
Y
2.00 · 16.7%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
0.0013
eV/atom
Corrected total energy
-58.7594
eV
Raw total energy
-58.7594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
13.2802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

TbDy5 Tb2DyEr6 Y5Er YEr5

Computed at

2025-02-06 20:13:12

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: agm021614745).

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 agm021614745
data_agm021614745
_cell_length_a     9.36483
_cell_length_b     9.36483
_cell_length_c     11.43092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.15056
_cell_volume       373.09629
_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 0.55451 0.44549 0.75000 1.00000
  Tb2 Tb 0.44549 0.55451 0.25000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.22170 0.77830 0.75000 1.00000
  Y2 Y 0.77830 0.22170 0.25000 1.00000
  Er1 Er 0.33333 0.66667 0.50154 1.00000
  Er2 Er 0.66667 0.33333 0.49846 1.00000
  Er3 Er 0.66667 0.33333 0.00154 1.00000
  Er4 Er 0.33333 0.66667 0.99846 1.00000
  Er5 Er 0.88815 0.11185 0.75000 1.00000
  Er6 Er 0.11185 0.88815 0.25000 1.00000
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