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Tb4Pr3Zn

Alexandria ALEX

Alex-ID: agm005992079 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb4Pr3Zn
Alex-ID
agm005992079
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
250.58
ų
Cell a
3.6205
Å
Cell b
3.6205
Å
Cell c
19.1166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr3Zn
Pr
3.00 · 37.5%
Zn
1.00 · 12.5%
Tb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.0697
eV/atom
Corrected total energy
-34.7171
eV
Raw total energy
-34.7171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6895
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Tb5Pr3 Tb3PrZn2 Pr

Computed at

2023-10-09 06:09:17.070492

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: agm005992079).

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 agm005992079
data_agm005992079
_cell_length_a     3.62049
_cell_length_b     3.62049
_cell_length_c     19.11660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.57887
_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
  Pr1 Pr 0.50000 0.50000 0.22932 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.77068 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.90783 1.00000
  Tb2 Tb 0.00000 0.00000 0.09217 1.00000
  Tb3 Tb 0.00000 0.00000 0.36460 1.00000
  Tb4 Tb 0.00000 0.00000 0.63540 1.00000
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