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Tb6PrEr4

Alexandria ALEX

Alex-ID: agm003663850 · Space group: P-6m2 (#187)

Basic Information

Formula
Tb6PrEr4
Alex-ID
agm003663850
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
376.04
ų
Cell a
5.2548
Å
Cell b
9.0902
Å
Cell c
9.0902
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6PrEr4
Tb
6.00 · 54.5%
Pr
1.00 · 9.1%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3473
eV/atom
Formation energy
0.3427
eV/atom
Corrected total energy
-47.0596
eV
Raw total energy
-47.0596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6526
Total magnetisation
1.3098
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Tb5Er4 Tb2PrEr6 Tb5Pr

Computed at

2022-04-08 12:53:23.659394

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: agm003663850).

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 agm003663850
data_agm003663850
_cell_length_a     5.25483
_cell_length_b     9.09023
_cell_length_c     9.09023
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.04429
_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 0.53469 0.06938 1.00000
  Tb2 Tb 0.50000 0.58832 0.79416 1.00000
  Tb3 Tb 0.00000 0.53469 0.46531 1.00000
  Tb4 Tb 0.00000 0.93062 0.46531 1.00000
  Tb5 Tb 0.50000 0.20584 0.79416 1.00000
  Tb6 Tb 0.50000 0.20584 0.41168 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.79537 0.59073 1.00000
  Er2 Er 0.50000 0.40927 0.20463 1.00000
  Er3 Er 0.50000 0.79537 0.20463 1.00000
  Er4 Er 0.00000 0.33333 0.66667 1.00000
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