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TbPr4Er

Alexandria ALEX

Alex-ID: agm069536498 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
TbPr4Er
Alex-ID
agm069536498
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
206.78
ų
Cell a
3.6578
Å
Cell b
5.1753
Å
Cell c
10.9234
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr4Er
Tb
1.00 · 16.7%
Pr
4.00 · 66.7%
Er
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-28.2177
eV
Raw total energy
-28.2177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.1195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_162_spg10

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2025-04-14 12:34:59

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: agm069536498).

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 agm069536498
data_agm069536498
_cell_length_a     3.65778
_cell_length_b     5.17534
_cell_length_c     10.92341
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.78323
_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 0.50000 0.50000 0.83326 1.00000
  Pr2 Pr 0.50000 0.50000 0.16674 1.00000
  Pr3 Pr 0.00000 0.00000 0.33509 1.00000
  Pr4 Pr 0.00000 0.00000 0.66491 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
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