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TbDy2Er2Sc

Alexandria ALEX

Alex-ID: agm004740211 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
TbDy2Er2Sc
Alex-ID
agm004740211
Elements
4
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
359.15
ų
Cell a
5.4936
Å
Cell b
9.5313
Å
Cell c
6.8590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2Er2Sc
Tb
2.00 · 16.7%
Dy
4.00 · 33.3%
Er
4.00 · 33.3%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
0.0985
eV/atom
Corrected total energy
-57.4125
eV
Raw total energy
-57.4125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
22.7913
Total magnetisation
0.0066
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

TbDy5 Tb2DyEr6 Sc

Computed at

2022-07-12 03:37:58.266444

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: agm004740211).

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 agm004740211
data_agm004740211
_cell_length_a     5.49359
_cell_length_b     9.53133
_cell_length_c     6.85902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.14636
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.83352 0.24717 1.00000
  Dy2 Dy 0.50000 0.16648 0.75283 1.00000
  Dy3 Dy 0.00000 0.66648 0.74717 1.00000
  Dy4 Dy 0.00000 0.33352 0.25283 1.00000
  Er1 Er 0.50000 0.16672 0.24801 1.00000
  Er2 Er 0.00000 0.66672 0.25199 1.00000
  Er3 Er 0.50000 0.83328 0.75199 1.00000
  Er4 Er 0.00000 0.33328 0.74801 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
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