Navigation

HEAS Data Platform · Materials Science Database

Tb3Er2Sc3

Alexandria ALEX

Alex-ID: agm005573293 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Er2Sc3
Alex-ID
agm005573293
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.20
ų
Cell a
3.4706
Å
Cell b
5.9429
Å
Cell c
11.6143
Å
α angle
75.56
°
β angle
81.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Er2Sc3
Tb
3.00 · 37.5%
Er
2.00 · 25.0%
Sc
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
0.0283
eV/atom
Corrected total energy
-41.7909
eV
Raw total energy
-41.7909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
12.0367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_294_spg12

Decomposition

Tb5Er4 Tb5Er Sc

Computed at

2023-06-06 06:09:34.119386

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: agm005573293).

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 agm005573293
data_agm005573293
_cell_length_a     3.47058
_cell_length_b     5.94291
_cell_length_c     11.61429
_cell_angle_alpha  75.56060
_cell_angle_beta   81.40768
_cell_angle_gamma  89.99938
_cell_volume       229.20440
_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 0.62325 0.96495 0.75354 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.37675 0.03505 0.24646 1.00000
  Er1 Er 0.25281 0.25669 0.49435 1.00000
  Er2 Er 0.74719 0.74331 0.50565 1.00000
  Sc1 Sc 0.12409 0.46000 0.75187 1.00000
  Sc2 Sc 0.87591 0.54000 0.24813 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
Get direct link