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Tb4(PrEr)3

Alexandria ALEX

Alex-ID: agm005690194 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Tb4(PrEr)3
Alex-ID
agm005690194
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
332.78
ų
Cell a
3.7163
Å
Cell b
9.4629
Å
Cell c
9.4629
Å
α angle
90.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4(PrEr)3
Tb
4.00 · 40.0%
Pr
3.00 · 30.0%
Er
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
0.1082
eV/atom
Corrected total energy
-45.4879
eV
Raw total energy
-45.4879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
7.8178
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2023-06-29 09:03:06.550482

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: agm005690194).

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 agm005690194
data_agm005690194
_cell_length_a     3.71634
_cell_length_b     9.46294
_cell_length_c     9.46294
_cell_angle_alpha  90.48112
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.77674
_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 0.62672 0.37328 1.00000
  Tb2 Tb 0.00000 0.37132 0.62868 1.00000
  Tb3 Tb 0.00000 0.87814 0.87104 1.00000
  Tb4 Tb 0.00000 0.12896 0.12186 1.00000
  Pr1 Pr 0.50000 0.82753 0.17247 1.00000
  Pr2 Pr 0.50000 0.32568 0.32754 1.00000
  Pr3 Pr 0.50000 0.67246 0.67432 1.00000
  Er1 Er 0.00000 0.49287 0.99723 1.00000
  Er2 Er 0.00000 0.00277 0.50713 1.00000
  Er3 Er 0.50000 0.17355 0.82645 1.00000
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