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Tb3Pr8Mg

Alexandria ALEX

Alex-ID: agm006012483 · Space group: I-42m (#121)

Basic Information

Formula
Tb3Pr8Mg
Alex-ID
agm006012483
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
447.31
ų
Cell a
8.5054
Å
Cell b
8.5054
Å
Cell c
8.5054
Å
α angle
93.50
°
β angle
118.00
°
γ angle
118.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr8Mg
Tb
3.00 · 25.0%
Pr
8.00 · 66.7%
Mg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.5329
eV/atom
Formation energy
0.5131
eV/atom
Corrected total energy
-47.6053
eV
Raw total energy
-47.6053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1458
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

Tb5Pr3 PrMg Pr

Computed at

2023-09-08 11:02:51.981619

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: agm006012483).

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 agm006012483
data_agm006012483
_cell_length_a     8.50538
_cell_length_b     8.50538
_cell_length_c     8.50538
_cell_angle_alpha  93.49566
_cell_angle_beta   118.00272
_cell_angle_gamma  118.00272
_cell_volume       447.31054
_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 0.75000 0.25000 1.00000
  Tb2 Tb 0.50000 0.25000 0.75000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50070 0.25771 0.25771 1.00000
  Pr2 Pr 0.49930 0.75702 0.75702 1.00000
  Pr3 Pr 0.00000 0.74229 0.24298 1.00000
  Pr4 Pr 1.00000 0.24298 0.74229 1.00000
  Pr5 Pr 0.25468 0.37837 0.37837 1.00000
  Pr6 Pr 0.74532 0.12369 0.12369 1.00000
  Pr7 Pr 1.00000 0.62163 0.87631 1.00000
  Pr8 Pr 1.00000 0.87631 0.62163 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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