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TbDyErSc2

Alexandria ALEX

Alex-ID: agm005000077 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbDyErSc2
Alex-ID
agm005000077
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
303.62
ų
Cell a
6.0417
Å
Cell b
6.0424
Å
Cell c
8.8486
Å
α angle
109.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDyErSc2
Tb
2.00 · 20.0%
Dy
2.00 · 20.0%
Er
2.00 · 20.0%
Sc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3582
eV/atom
Formation energy
0.3549
eV/atom
Corrected total energy
-49.3748
eV
Raw total energy
-49.3748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
17.5812
Total magnetisation
-2.0103
μB

Additional Information

Prototype ID

ABCD2_1542_spg63

Decomposition

TbDy5 Tb2DyEr6 Tb5Dy Sc

Computed at

2022-07-05 02:43:31.755041

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: agm005000077).

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 agm005000077
data_agm005000077
_cell_length_a     6.04167
_cell_length_b     6.04244
_cell_length_c     8.84862
_cell_angle_alpha  109.96425
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.61911
_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 0.25000 0.65365 0.30730 1.00000
  Tb2 Tb 0.75000 0.34635 0.69270 1.00000
  Dy1 Dy 0.75000 0.74896 0.49792 1.00000
  Dy2 Dy 0.25000 0.25104 0.50208 1.00000
  Er1 Er 0.25000 0.84782 0.69565 1.00000
  Er2 Er 0.75000 0.15218 0.30435 1.00000
  Sc1 Sc 0.50000 0.25012 1.00000 1.00000
  Sc2 Sc 0.00000 0.74988 0.00000 1.00000
  Sc3 Sc 0.50000 0.74988 0.00000 1.00000
  Sc4 Sc 0.00000 0.25012 1.00000 1.00000
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