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Tb3Pr3Er2

Alexandria ALEX

Alex-ID: agm010036879 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tb3Pr3Er2
Alex-ID
agm010036879
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
264.87
ų
Cell a
5.1086
Å
Cell b
5.1212
Å
Cell c
10.1241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr3Er2
Tb
3.00 · 37.5%
Pr
3.00 · 37.5%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-37.1738
eV
Raw total energy
-37.1738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
12.5829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_129_spg47

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2024-05-10 13:05:46.629898

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: agm010036879).

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 agm010036879
data_agm010036879
_cell_length_a     5.10864
_cell_length_b     5.12116
_cell_length_c     10.12409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.86792
_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 0.50000 0.24777 1.00000
  Tb2 Tb 0.50000 0.50000 0.75223 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.24768 1.00000
  Er2 Er 0.00000 0.00000 0.75232 1.00000
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