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Tb6Pr2Er3

Alexandria ALEX

Alex-ID: agm005596367 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Pr2Er3
Alex-ID
agm005596367
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.78
ų
Cell a
6.1227
Å
Cell b
6.1279
Å
Cell c
11.7449
Å
α angle
84.96
°
β angle
79.87
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pr2Er3
Tb
6.00 · 54.5%
Pr
2.00 · 18.2%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1835
eV/atom
Formation energy
0.1790
eV/atom
Corrected total energy
-49.0809
eV
Raw total energy
-49.0809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.9500
Total magnetisation
0.0045
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

Tb5Pr3 Tb2PrEr6 Tb5Pr

Computed at

2023-06-12 19:40:56.364911

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: agm005596367).

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 agm005596367
data_agm005596367
_cell_length_a     6.12269
_cell_length_b     6.12793
_cell_length_c     11.74494
_cell_angle_alpha  84.95925
_cell_angle_beta   79.87019
_cell_angle_gamma  60.02828
_cell_volume       375.78369
_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 0.41531 0.66661 0.75487 1.00000
  Tb2 Tb 0.74890 1.00000 0.75475 1.00000
  Tb3 Tb 0.08192 0.33339 0.75487 1.00000
  Tb4 Tb 0.25110 0.00000 0.24525 1.00000
  Tb5 Tb 0.58469 0.33339 0.24513 1.00000
  Tb6 Tb 0.91808 0.66661 0.24513 1.00000
  Pr1 Pr 0.16679 0.66643 0.50000 1.00000
  Pr2 Pr 0.83321 0.33357 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.33460 0.33081 0.00000 1.00000
  Er3 Er 0.66540 0.66919 1.00000 1.00000
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