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Tb2PrThSb4

Alexandria ALEX

Alex-ID: agm077734412 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb2PrThSb4
Alex-ID
agm077734412
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
253.23
ų
Cell a
7.7444
Å
Cell b
7.7444
Å
Cell c
4.4771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrThSb4
Tb
2.00 · 25.0%
Pr
1.00 · 12.5%
Th
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.1058
eV/atom
Corrected total energy
-46.8071
eV
Raw total energy
-46.8071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_305_spg10

Decomposition

Pr3ThSb4 Tb3ThSb4

Computed at

2025-01-10 03:18:00

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: agm077734412).

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 agm077734412
data_agm077734412
_cell_length_a     7.74440
_cell_length_b     7.74440
_cell_length_c     4.47712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.42952
_cell_volume       253.22691
_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 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.75164 0.75164 0.50000 1.00000
  Sb2 Sb 0.24836 0.24836 0.50000 1.00000
  Sb3 Sb 0.24886 0.75114 0.00000 1.00000
  Sb4 Sb 0.75114 0.24886 0.00000 1.00000
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