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Tb12Er5Sc2

Alexandria ALEX

Alex-ID: agm005674223 · Space group: P-1 (#2)

Basic Information

Formula
Tb12Er5Sc2
Alex-ID
agm005674223
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
590.72
ų
Cell a
6.3718
Å
Cell b
10.2037
Å
Cell c
11.7410
Å
α angle
106.25
°
β angle
98.62
°
γ angle
120.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Er5Sc2
Tb
12.00 · 63.2%
Er
5.00 · 26.3%
Sc
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
0.0893
eV/atom
Corrected total energy
-89.3677
eV
Raw total energy
-89.3677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.9194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_341_spg2

Decomposition

Tb5Er4 Tb5Er Sc

Computed at

2023-06-26 17:03:38.694099

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: agm005674223).

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 agm005674223
data_agm005674223
_cell_length_a     6.37185
_cell_length_b     10.20366
_cell_length_c     11.74101
_cell_angle_alpha  106.25403
_cell_angle_beta   98.61745
_cell_angle_gamma  120.51208
_cell_volume       590.72181
_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 0.05088 0.10332 0.26121 1.00000
  Tb2 Tb 0.17724 0.68221 0.78048 1.00000
  Tb3 Tb 0.67713 0.63638 0.87326 1.00000
  Tb4 Tb 0.89003 0.70408 0.19569 1.00000
  Tb5 Tb 0.38287 0.68305 0.35822 1.00000
  Tb6 Tb 0.47321 0.94618 0.63969 1.00000
  Tb7 Tb 0.52679 0.05382 0.36031 1.00000
  Tb8 Tb 0.10997 0.29592 0.80431 1.00000
  Tb9 Tb 0.61713 0.31695 0.64178 1.00000
  Tb10 Tb 0.82276 0.31779 0.21952 1.00000
  Tb11 Tb 0.32287 0.36362 0.12674 1.00000
  Tb12 Tb 0.94912 0.89668 0.73879 1.00000
  Er1 Er 0.21241 0.43512 0.53696 1.00000
  Er2 Er 0.35893 0.70785 0.07315 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.64107 0.29215 0.92685 1.00000
  Er5 Er 0.78759 0.56488 0.46304 1.00000
  Sc1 Sc 0.75003 0.01480 0.96492 1.00000
  Sc2 Sc 0.24997 0.98520 0.03508 1.00000
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