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Tb3(Pr2Er)4

Alexandria ALEX

Alex-ID: agm003385673 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(Pr2Er)4
Alex-ID
agm003385673
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
518.42
ų
Cell a
6.9055
Å
Cell b
9.3998
Å
Cell c
9.3998
Å
α angle
81.57
°
β angle
112.81
°
γ angle
112.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Pr2Er)4
Tb
3.00 · 20.0%
Pr
8.00 · 53.3%
Er
4.00 · 26.7%

Energy & Stability

Energy above hull
0.3350
eV/atom
Formation energy
0.3324
eV/atom
Corrected total energy
-65.4338
eV
Raw total energy
-65.4338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6166
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A3B4C8_69_spg12

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2022-03-13 11:53:48.656150

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: agm003385673).

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 agm003385673
data_agm003385673
_cell_length_a     6.90549
_cell_length_b     9.39976
_cell_length_c     9.39976
_cell_angle_alpha  81.56741
_cell_angle_beta   112.81131
_cell_angle_gamma  112.81131
_cell_volume       518.42337
_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 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.76614 0.29526 0.29526 1.00000
  Pr2 Pr 0.00000 0.70600 0.29400 1.00000
  Pr3 Pr 0.19854 0.24361 0.24361 1.00000
  Pr4 Pr 0.50000 0.75429 0.24571 1.00000
  Pr5 Pr 0.50000 0.24571 0.75429 1.00000
  Pr6 Pr 0.80146 0.75639 0.75639 1.00000
  Pr7 Pr 0.00000 0.29400 0.70600 1.00000
  Pr8 Pr 0.23386 0.70474 0.70474 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.00000 0.50000 1.00000
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