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TbEr7Sc4

Alexandria ALEX

Alex-ID: agm003668089 · Space group: C2/m (#12)

Basic Information

Formula
TbEr7Sc4
Alex-ID
agm003668089
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.33
ų
Cell a
5.6883
Å
Cell b
8.9580
Å
Cell c
8.2203
Å
α angle
66.01
°
β angle
69.76
°
γ angle
71.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr7Sc4
Tb
1.00 · 8.3%
Er
7.00 · 58.3%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2570
eV/atom
Formation energy
0.2543
eV/atom
Corrected total energy
-58.8469
eV
Raw total energy
-58.8469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
19.6329
Total magnetisation
0.4697
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

TbEr8 TbEr2 Sc

Computed at

2022-04-20 15:16:09.238765

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: agm003668089).

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 agm003668089
data_agm003668089
_cell_length_a     5.68829
_cell_length_b     8.95797
_cell_length_c     8.22034
_cell_angle_alpha  66.01044
_cell_angle_beta   69.75784
_cell_angle_gamma  71.48829
_cell_volume       351.33116
_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
  Er1 Er 0.79208 0.88078 0.53506 1.00000
  Er2 Er 0.20792 0.11922 0.46494 1.00000
  Er3 Er 0.08708 0.55671 0.26914 1.00000
  Er4 Er 0.91292 0.44329 0.73086 1.00000
  Er5 Er 0.24439 0.72124 0.78999 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.75561 0.27876 0.21001 1.00000
  Sc1 Sc 0.55322 0.29693 0.59664 1.00000
  Sc2 Sc 0.44678 0.70307 0.40336 1.00000
  Sc3 Sc 0.66916 0.65256 0.00912 1.00000
  Sc4 Sc 0.33084 0.34744 0.99088 1.00000
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