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Tb4Pr2Er3

Alexandria ALEX

Alex-ID: agm003333672 · Space group: C2/c (#15)

Basic Information

Formula
Tb4Pr2Er3
Alex-ID
agm003333672
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
582.02
ų
Cell a
6.1684
Å
Cell b
11.2869
Å
Cell c
11.2869
Å
α angle
62.27
°
β angle
62.05
°
γ angle
62.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr2Er3
Tb
8.00 · 44.4%
Pr
4.00 · 22.2%
Er
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
0.0927
eV/atom
Corrected total energy
-81.9034
eV
Raw total energy
-81.9034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3122
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Tb5Pr3 Tb2PrEr6 Tb5Pr

Computed at

2022-01-30 02:01:41.403248

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: agm003333672).

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 agm003333672
data_agm003333672
_cell_length_a     6.16844
_cell_length_b     11.28687
_cell_length_c     11.28687
_cell_angle_alpha  62.27315
_cell_angle_beta   62.04863
_cell_angle_gamma  62.04863
_cell_volume       582.02007
_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 0.42014 0.90762 0.18689 1.00000
  Tb2 Tb 0.07986 0.81311 0.09238 1.00000
  Tb3 Tb 0.57986 0.09238 0.81311 1.00000
  Tb4 Tb 0.92014 0.18689 0.90762 1.00000
  Tb5 Tb 0.08478 0.14493 0.42265 1.00000
  Tb6 Tb 0.41522 0.57735 0.85507 1.00000
  Tb7 Tb 0.91522 0.85507 0.57735 1.00000
  Tb8 Tb 0.58478 0.42265 0.14493 1.00000
  Pr1 Pr 0.42169 0.23378 0.52353 1.00000
  Pr2 Pr 0.07831 0.47647 0.76622 1.00000
  Pr3 Pr 0.57831 0.76622 0.47647 1.00000
  Pr4 Pr 0.92169 0.52353 0.23378 1.00000
  Er1 Er 0.76375 0.06660 0.26337 1.00000
  Er2 Er 0.73625 0.73663 0.93340 1.00000
  Er3 Er 0.23625 0.93340 0.73663 1.00000
  Er4 Er 0.26375 0.26337 0.06660 1.00000
  Er5 Er 0.25000 0.59973 0.40027 1.00000
  Er6 Er 0.75000 0.40027 0.59973 1.00000
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