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Tb2Pr3Er2

Alexandria ALEX

Alex-ID: agm011457587 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr3Er2
Alex-ID
agm011457587
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.90
ų
Cell a
8.0728
Å
Cell b
8.0728
Å
Cell c
8.8522
Å
α angle
68.55
°
β angle
111.45
°
γ angle
154.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr3Er2
Tb
2.00 · 28.6%
Pr
3.00 · 42.9%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-32.5915
eV
Raw total energy
-32.5915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1314
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2025-05-21 19:09:41

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: agm011457587).

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 agm011457587
data_agm011457587
_cell_length_a     8.07281
_cell_length_b     8.07281
_cell_length_c     8.85217
_cell_angle_alpha  68.55193
_cell_angle_beta   111.44807
_cell_angle_gamma  154.18239
_cell_volume       232.89507
_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 0.28549 0.71451 0.85586 1.00000
  Tb2 Tb 0.71451 0.28549 0.14414 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.57143 0.42857 0.71160 1.00000
  Pr3 Pr 0.42857 0.57143 0.28840 1.00000
  Er1 Er 0.14651 0.85349 0.42994 1.00000
  Er2 Er 0.85349 0.14651 0.57006 1.00000
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