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TbDyEr

Alexandria ALEX

Alex-ID: agm015496367 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbDyEr
Alex-ID
agm015496367
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
189.44
ų
Cell a
3.6071
Å
Cell b
5.6038
Å
Cell c
9.5430
Å
α angle
90.00
°
β angle
100.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDyEr
Tb
2.00 · 33.3%
Dy
2.00 · 33.3%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
0.0075
eV/atom
Corrected total energy
-27.5531
eV
Raw total energy
-27.5531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6538
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC_600_spg11

Decomposition

Tb2DyEr6 TbDy5 Tb5Dy

Computed at

2025-04-14 13:16:14

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: agm015496367).

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 agm015496367
data_agm015496367
_cell_length_a     3.60706
_cell_length_b     5.60383
_cell_length_c     9.54301
_cell_angle_alpha  90.00000
_cell_angle_beta   100.86802
_cell_angle_gamma  90.00000
_cell_volume       189.43648
_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 0.61178 0.25000 0.72348 1.00000
  Tb2 Tb 0.38822 0.75000 0.27652 1.00000
  Dy1 Dy 0.94299 0.25000 0.38737 1.00000
  Dy2 Dy 0.05701 0.75000 0.61263 1.00000
  Er1 Er 0.27726 0.25000 0.05506 1.00000
  Er2 Er 0.72274 0.75000 0.94494 1.00000
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