Navigation

HEAS Data Platform · Materials Science Database

TbPrPt

Alexandria ALEX

Alex-ID: agm070104003 · Space group: Pnma (#62)

Basic Information

Formula
TbPrPt
Alex-ID
agm070104003
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
320.50
ų
Cell a
4.8642
Å
Cell b
7.3426
Å
Cell c
8.9736
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrPt
Tb
4.00 · 33.3%
Pr
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8549
eV/atom
Corrected total energy
-72.2760
eV
Raw total energy
-72.2759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
12.4558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_66_spg62

Decomposition

TbPrPt

Computed at

2025-01-25 01:33:37

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: agm070104003).

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 agm070104003
data_agm070104003
_cell_length_a     4.86417
_cell_length_b     7.34258
_cell_length_c     8.97364
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.49872
_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 0.75000 0.35740 0.91842 1.00000
  Tb2 Tb 0.25000 0.14260 0.41842 1.00000
  Tb3 Tb 0.25000 0.64260 0.08158 1.00000
  Tb4 Tb 0.75000 0.85740 0.58158 1.00000
  Pr1 Pr 0.75000 0.99167 0.17197 1.00000
  Pr2 Pr 0.25000 0.00833 0.82803 1.00000
  Pr3 Pr 0.75000 0.49167 0.32803 1.00000
  Pr4 Pr 0.25000 0.50833 0.67197 1.00000
  Pt1 Pt 0.25000 0.75220 0.41125 1.00000
  Pt2 Pt 0.25000 0.25220 0.08875 1.00000
  Pt3 Pt 0.75000 0.74780 0.91125 1.00000
  Pt4 Pt 0.75000 0.24780 0.58875 1.00000
Get direct link