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TbPrEr

Alexandria ALEX

Alex-ID: agm017342951 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
TbPrEr
Alex-ID
agm017342951
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
197.26
ų
Cell a
3.5987
Å
Cell b
3.5987
Å
Cell c
15.2315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrEr
Tb
2.00 · 33.3%
Pr
2.00 · 33.3%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
0.0284
eV/atom
Corrected total energy
-27.7881
eV
Raw total energy
-27.7881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
8.5554
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_509_spg129

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2025-04-16 03:56:08

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: agm017342951).

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 agm017342951
data_agm017342951
_cell_length_a     3.59873
_cell_length_b     3.59873
_cell_length_c     15.23154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.26178
_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 0.50000 0.00000 0.58180 1.00000
  Tb2 Tb 0.00000 0.50000 0.41820 1.00000
  Pr1 Pr 0.50000 0.00000 0.91184 1.00000
  Pr2 Pr 0.00000 0.50000 0.08816 1.00000
  Er1 Er 0.00000 0.50000 0.74270 1.00000
  Er2 Er 0.50000 0.00000 0.25730 1.00000
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