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Tb4ErSc7

Alexandria ALEX

Alex-ID: agm003668086 · Space group: C2/m (#12)

Basic Information

Formula
Tb4ErSc7
Alex-ID
agm003668086
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.55
ų
Cell a
5.5339
Å
Cell b
11.2552
Å
Cell c
6.3072
Å
α angle
86.87
°
β angle
63.98
°
γ angle
75.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4ErSc7
Tb
4.00 · 33.3%
Er
1.00 · 8.3%
Sc
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2777
eV/atom
Formation energy
0.2764
eV/atom
Corrected total energy
-64.0967
eV
Raw total energy
-64.0967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
22.2095
Total magnetisation
0.5479
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Tb5Er4 Tb5Er Sc

Computed at

2022-05-04 03:36:27.674677

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: agm003668086).

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 agm003668086
data_agm003668086
_cell_length_a     5.53389
_cell_length_b     11.25517
_cell_length_c     6.30720
_cell_angle_alpha  86.86520
_cell_angle_beta   63.97925
_cell_angle_gamma  75.76864
_cell_volume       341.55098
_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 0.64598 0.22565 0.48239 1.00000
  Tb2 Tb 0.35402 0.77435 0.51761 1.00000
  Tb3 Tb 0.69832 0.70530 0.89807 1.00000
  Tb4 Tb 0.30168 0.29470 0.10193 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.79239 0.91498 0.50024 1.00000
  Sc2 Sc 0.20761 0.08502 0.49976 1.00000
  Sc3 Sc 0.03226 0.61850 0.31698 1.00000
  Sc4 Sc 0.96774 0.38150 0.68302 1.00000
  Sc5 Sc 0.35436 0.51543 0.77585 1.00000
  Sc6 Sc 0.50000 0.00000 0.00000 1.00000
  Sc7 Sc 0.64564 0.48457 0.22415 1.00000
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