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TbY2(ErSc)2

Alexandria ALEX

Alex-ID: agm019104331 · Space group: C2/m (#12)

Basic Information

Formula
TbY2(ErSc)2
Alex-ID
agm019104331
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.20
ų
Cell a
8.2735
Å
Cell b
8.2735
Å
Cell c
8.4772
Å
α angle
61.56
°
β angle
118.44
°
γ angle
155.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2(ErSc)2
Tb
1.00 · 14.3%
Y
2.00 · 28.6%
Er
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
0.0255
eV/atom
Corrected total energy
-39.1686
eV
Raw total energy
-39.1686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1155
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_47_spg2

Decomposition

Tb3(YEr2)2 YEr5 Y5Er Sc

Computed at

2025-05-28 02:53:42

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: agm019104331).

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 agm019104331
data_agm019104331
_cell_length_a     8.27345
_cell_length_b     8.27345
_cell_length_c     8.47717
_cell_angle_alpha  61.55649
_cell_angle_beta   118.44351
_cell_angle_gamma  155.86689
_cell_volume       207.20322
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.63713 0.36287 0.82307 1.00000
  Y2 Y 0.36287 0.63713 0.17693 1.00000
  Er1 Er 0.70394 0.29606 0.29741 1.00000
  Er2 Er 0.29606 0.70394 0.70259 1.00000
  Sc1 Sc 0.07006 0.92994 0.43234 1.00000
  Sc2 Sc 0.92994 0.07006 0.56766 1.00000
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