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Tb2PrThSc4

Alexandria ALEX

Alex-ID: agm004863334 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb2PrThSc4
Alex-ID
agm004863334
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
228.10
ų
Cell a
5.0203
Å
Cell b
5.0353
Å
Cell c
10.3324
Å
α angle
60.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrThSc4
Tb
2.00 · 25.0%
Pr
1.00 · 12.5%
Th
1.00 · 12.5%
Sc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
0.0432
eV/atom
Corrected total energy
-46.4513
eV
Raw total energy
-46.4513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

Tb5Pr3 Tb2Th3 Sc Pr

Computed at

2023-01-29 02:08:15.517362

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: agm004863334).

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 agm004863334
data_agm004863334
_cell_length_a     5.02028
_cell_length_b     5.03526
_cell_length_c     10.33240
_cell_angle_alpha  60.84864
_cell_angle_beta   90.00066
_cell_angle_gamma  90.00096
_cell_volume       228.10356
_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 0.00000 0.00000 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.00000 0.75492 0.74513 1.00000
  Sc2 Sc 1.00000 0.24508 0.25487 1.00000
  Sc3 Sc 0.50000 0.74539 0.25456 1.00000
  Sc4 Sc 0.50000 0.25461 0.74544 1.00000
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