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Tb9Pr2Gd

Alexandria ALEX

Alex-ID: agm101545252 · Space group: P6/mmm (#191)

Basic Information

Formula
Tb9Pr2Gd
Alex-ID
agm101545252
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
393.40
ų
Cell a
11.3672
Å
Cell b
11.3672
Å
Cell c
3.5147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb9Pr2Gd
Tb
9.00 · 75.0%
Pr
2.00 · 16.7%
Gd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
0.0660
eV/atom
Corrected total energy
-64.5476
eV
Raw total energy
-64.5476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
18.5983
Total magnetisation
7.8439
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

Tb5Pr3 Gd Tb5Pr

Computed at

2025-05-20 20:57:43

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: agm101545252).

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 agm101545252
data_agm101545252
_cell_length_a     11.36723
_cell_length_b     11.36723
_cell_length_c     3.51470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97676
_cell_volume       393.39664
_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 0.17314 0.82686 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 0.17355 0.34693 0.00000 1.00000
  Tb5 Tb 0.82686 0.17314 0.00000 1.00000
  Tb6 Tb 0.34693 0.17355 0.00000 1.00000
  Tb7 Tb 0.82645 0.65307 0.00000 1.00000
  Tb8 Tb 0.50000 0.00000 0.50000 1.00000
  Tb9 Tb 0.65307 0.82645 0.00000 1.00000
  Pr1 Pr 0.33319 0.66681 0.50000 1.00000
  Pr2 Pr 0.66681 0.33319 0.50000 1.00000
  Gd1 Gd 0.00000 0.00000 0.50000 1.00000
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