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Tb4Er7Sc

Alexandria ALEX

Alex-ID: agm003668084 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Er7Sc
Alex-ID
agm003668084
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.75
ų
Cell a
5.7362
Å
Cell b
11.5556
Å
Cell c
6.6010
Å
α angle
83.39
°
β angle
64.25
°
γ angle
75.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Er7Sc
Tb
4.00 · 33.3%
Er
7.00 · 58.3%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2905
eV/atom
Formation energy
0.2864
eV/atom
Corrected total energy
-53.3643
eV
Raw total energy
-53.3643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
20.4058
Total magnetisation
0.6895
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Tb5Er4 TbEr2 Sc

Computed at

2022-04-27 15:59:58.440441

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: agm003668084).

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 agm003668084
data_agm003668084
_cell_length_a     5.73625
_cell_length_b     11.55558
_cell_length_c     6.60104
_cell_angle_alpha  83.38830
_cell_angle_beta   64.24680
_cell_angle_gamma  75.62883
_cell_volume       381.74893
_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 0.63874 0.22462 0.49789 1.00000
  Tb2 Tb 0.36126 0.77538 0.50211 1.00000
  Tb3 Tb 0.78665 0.66457 0.76213 1.00000
  Tb4 Tb 0.21335 0.33543 0.23787 1.00000
  Er1 Er 0.79268 0.92549 0.48915 1.00000
  Er2 Er 0.20732 0.07451 0.51085 1.00000
  Er3 Er 0.07520 0.70036 0.14924 1.00000
  Er4 Er 0.92480 0.29964 0.85076 1.00000
  Er5 Er 0.36724 0.49200 0.77352 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.63276 0.50800 0.22648 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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