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Tb(PrEr)2

Alexandria ALEX

Alex-ID: agm003386702 · Space group: C2/c (#15)

Basic Information

Formula
Tb(PrEr)2
Alex-ID
agm003386702
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
352.38
ų
Cell a
9.0661
Å
Cell b
9.0661
Å
Cell c
6.0941
Å
α angle
118.53
°
β angle
118.53
°
γ angle
95.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PrEr)2
Tb
2.00 · 20.0%
Pr
4.00 · 40.0%
Er
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2925
eV/atom
Formation energy
0.2891
eV/atom
Corrected total energy
-43.7607
eV
Raw total energy
-43.7607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
13.4880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1579_spg15

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2022-02-11 19:11:16.082820

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: agm003386702).

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 agm003386702
data_agm003386702
_cell_length_a     9.06607
_cell_length_b     9.06607
_cell_length_c     6.09409
_cell_angle_alpha  118.53007
_cell_angle_beta   118.53007
_cell_angle_gamma  95.13429
_cell_volume       352.38294
_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 0.06325 0.93675 0.25000 1.00000
  Tb2 Tb 0.93675 0.06325 0.75000 1.00000
  Pr1 Pr 0.76265 0.60681 0.50035 1.00000
  Pr2 Pr 0.39319 0.23735 0.99965 1.00000
  Pr3 Pr 0.60681 0.76265 0.00035 1.00000
  Pr4 Pr 0.23735 0.39319 0.49965 1.00000
  Er1 Er 0.32871 0.67129 0.25000 1.00000
  Er2 Er 0.80498 0.19502 0.25000 1.00000
  Er3 Er 0.19502 0.80498 0.75000 1.00000
  Er4 Er 0.67129 0.32871 0.75000 1.00000
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