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Tb2Dy(ErSc)2

Alexandria ALEX

Alex-ID: agm011286771 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Dy(ErSc)2
Alex-ID
agm011286771
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.02
ų
Cell a
8.2937
Å
Cell b
8.2937
Å
Cell c
8.5231
Å
α angle
61.07
°
β angle
61.07
°
γ angle
23.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy(ErSc)2
Tb
2.00 · 28.6%
Dy
1.00 · 14.3%
Er
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
0.0582
eV/atom
Corrected total energy
-35.2500
eV
Raw total energy
-35.2500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8142
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

TbDy5 Tb2DyEr6 Tb5Dy Sc

Computed at

2024-06-24 11:17:23.620841

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: agm011286771).

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 agm011286771
data_agm011286771
_cell_length_a     8.29367
_cell_length_b     8.29367
_cell_length_c     8.52308
_cell_angle_alpha  61.07227
_cell_angle_beta   61.07227
_cell_angle_gamma  23.84552
_cell_volume       206.01983
_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 0.35602 0.35602 0.83533 1.00000
  Tb2 Tb 0.64398 0.64398 0.16467 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.92637 0.92637 0.42994 1.00000
  Er2 Er 0.07363 0.07363 0.57006 1.00000
  Sc1 Sc 0.29468 0.29468 0.29917 1.00000
  Sc2 Sc 0.70532 0.70532 0.70083 1.00000
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