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TbPr3Cu2

Alexandria ALEX

Alex-ID: agm017432011 · Space group: C2/m (#12)

Basic Information

Formula
TbPr3Cu2
Alex-ID
agm017432011
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.59
ų
Cell a
8.6787
Å
Cell b
8.6787
Å
Cell c
11.9433
Å
α angle
53.63
°
β angle
126.37
°
γ angle
151.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr3Cu2
Tb
2.00 · 16.7%
Pr
6.00 · 50.0%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.0679
eV/atom
Corrected total energy
-55.4228
eV
Raw total energy
-55.4228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
12.5687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

PrCu Pr TbCu

Computed at

2025-04-13 19:28:06

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: agm017432011).

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 agm017432011
data_agm017432011
_cell_length_a     8.67867
_cell_length_b     8.67867
_cell_length_c     11.94325
_cell_angle_alpha  53.63056
_cell_angle_beta   126.36944
_cell_angle_gamma  151.77944
_cell_volume       336.59319
_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 0.84446 0.15554 0.24896 1.00000
  Tb2 Tb 0.15554 0.84446 0.75104 1.00000
  Pr1 Pr 0.15350 0.84650 0.24046 1.00000
  Pr2 Pr 0.84650 0.15350 0.75954 1.00000
  Pr3 Pr 0.42499 0.57501 0.06822 1.00000
  Pr4 Pr 0.57501 0.42499 0.93178 1.00000
  Pr5 Pr 0.57890 0.42110 0.44867 1.00000
  Pr6 Pr 0.42110 0.57890 0.55133 1.00000
  Cu1 Cu 0.23611 0.76389 0.04930 1.00000
  Cu2 Cu 0.76389 0.23611 0.95070 1.00000
  Cu3 Cu 0.76397 0.23603 0.44955 1.00000
  Cu4 Cu 0.23603 0.76397 0.55045 1.00000
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