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TbPrSb2

Alexandria ALEX

Alex-ID: agm034273918 · Space group: C2/m (#12)

Basic Information

Formula
TbPrSb2
Alex-ID
agm034273918
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.41
ų
Cell a
10.0183
Å
Cell b
10.0183
Å
Cell c
8.9584
Å
α angle
77.01
°
β angle
102.99
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrSb2
Tb
3.00 · 25.0%
Pr
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.1646
eV/atom
Corrected total energy
-66.9587
eV
Raw total energy
-66.9587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
1.5744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

PrSb TbSb

Computed at

2025-02-28 16:08:28

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: agm034273918).

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 agm034273918
data_agm034273918
_cell_length_a     10.01827
_cell_length_b     10.01827
_cell_length_c     8.95843
_cell_angle_alpha  77.00807
_cell_angle_beta   102.99193
_cell_angle_gamma  154.15352
_cell_volume       381.41169
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.16854 0.83146 0.33447 1.00000
  Tb3 Tb 0.83146 0.16854 0.66553 1.00000
  Pr1 Pr 0.83511 0.16489 0.16869 1.00000
  Pr2 Pr 0.16489 0.83511 0.83131 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.66744 0.33256 0.09009 1.00000
  Sb2 Sb 0.66601 0.33399 0.57592 1.00000
  Sb3 Sb 0.33256 0.66744 0.90991 1.00000
  Sb4 Sb 0.99634 0.00366 0.74127 1.00000
  Sb5 Sb 0.00366 0.99634 0.25873 1.00000
  Sb6 Sb 0.33399 0.66601 0.42408 1.00000
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