Navigation

HEAS Data Platform · Materials Science Database

Tb(Pr2Er)2

Alexandria ALEX

Alex-ID: agm024270895 · Space group: C2/m (#12)

Basic Information

Formula
Tb(Pr2Er)2
Alex-ID
agm024270895
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.36
ų
Cell a
6.2915
Å
Cell b
6.2915
Å
Cell c
8.1167
Å
α angle
82.55
°
β angle
97.45
°
γ angle
131.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pr2Er)2
Tb
1.00 · 14.3%
Pr
4.00 · 57.1%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
0.0243
eV/atom
Corrected total energy
-32.7237
eV
Raw total energy
-32.7237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3471
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB2C4_154_spg12

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2025-05-27 11:24:04

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: agm024270895).

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 agm024270895
data_agm024270895
_cell_length_a     6.29153
_cell_length_b     6.29153
_cell_length_c     8.11668
_cell_angle_alpha  82.55103
_cell_angle_beta   97.44897
_cell_angle_gamma  131.72365
_cell_volume       237.36328
_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 0.00000 0.00000 1.00000
  Pr1 Pr 0.42886 0.57114 0.27908 1.00000
  Pr2 Pr 0.57114 0.42886 0.72092 1.00000
  Pr3 Pr 0.85632 0.14368 0.57244 1.00000
  Pr4 Pr 0.14368 0.85632 0.42756 1.00000
  Er1 Er 0.28498 0.71502 0.86103 1.00000
  Er2 Er 0.71502 0.28498 0.13897 1.00000
Get direct link