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Tb3DyYEr

Alexandria ALEX

Alex-ID: agm024011817 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3DyYEr
Alex-ID
agm024011817
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
378.85
ų
Cell a
9.4198
Å
Cell b
9.4198
Å
Cell c
11.5135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3DyYEr
Tb
6.00 · 50.0%
Dy
2.00 · 16.7%
Y
2.00 · 16.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.0022
eV/atom
Corrected total energy
-59.0801
eV
Raw total energy
-59.0801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
12.7030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

TbDy5 Tb2DyEr6 Y5Er Tb5Dy

Computed at

2024-12-24 02:46:59

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: agm024011817).

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 agm024011817
data_agm024011817
_cell_length_a     9.41980
_cell_length_b     9.41980
_cell_length_c     11.51347
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.23307
_cell_volume       378.84961
_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 0.33309 0.66691 0.99923 1.00000
  Tb2 Tb 0.66691 0.33309 0.00077 1.00000
  Tb3 Tb 0.66691 0.33309 0.49923 1.00000
  Tb4 Tb 0.33309 0.66691 0.50077 1.00000
  Tb5 Tb 0.88833 0.11167 0.25000 1.00000
  Tb6 Tb 0.11167 0.88833 0.75000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.55588 0.44412 0.25000 1.00000
  Y2 Y 0.44412 0.55588 0.75000 1.00000
  Er1 Er 0.22253 0.77747 0.25000 1.00000
  Er2 Er 0.77747 0.22253 0.75000 1.00000
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