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TbPr3Zn

Alexandria ALEX

Alex-ID: agm005870596 · Space group: C2/m (#12)

Basic Information

Formula
TbPr3Zn
Alex-ID
agm005870596
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.79
ų
Cell a
3.7318
Å
Cell b
6.5842
Å
Cell c
13.3039
Å
α angle
93.68
°
β angle
89.96
°
γ angle
73.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr3Zn
Tb
2.00 · 20.0%
Pr
6.00 · 60.0%
Zn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.1108
eV/atom
Corrected total energy
-41.6328
eV
Raw total energy
-41.6328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
11.2848
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC3_7008_spg12

Decomposition

Pr TbZn

Computed at

2023-07-06 07:13:22.930340

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: agm005870596).

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 agm005870596
data_agm005870596
_cell_length_a     3.73182
_cell_length_b     6.58417
_cell_length_c     13.30390
_cell_angle_alpha  93.67870
_cell_angle_beta   89.95901
_cell_angle_gamma  73.54214
_cell_volume       312.78905
_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 0.19962 0.59961 0.72133 1.00000
  Tb2 Tb 0.80038 0.40039 0.27867 1.00000
  Pr1 Pr 0.13475 0.73086 0.45943 1.00000
  Pr2 Pr 0.36306 0.27555 0.05459 1.00000
  Pr3 Pr 0.07091 0.85758 0.18601 1.00000
  Pr4 Pr 0.86525 0.26914 0.54057 1.00000
  Pr5 Pr 0.92909 0.14242 0.81399 1.00000
  Pr6 Pr 0.63694 0.72445 0.94541 1.00000
  Zn1 Zn 0.53611 0.92754 0.64071 1.00000
  Zn2 Zn 0.46389 0.07246 0.35929 1.00000
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