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Tb3Pr5Os

Alexandria ALEX

Alex-ID: agm072277834 · Space group: P1 (#1)

Basic Information

Formula
Tb3Pr5Os
Alex-ID
agm072277834
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
307.34
ų
Cell a
7.2172
Å
Cell b
7.5254
Å
Cell c
7.4648
Å
α angle
60.78
°
β angle
60.31
°
γ angle
76.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr5Os
Tb
3.00 · 33.3%
Pr
5.00 · 55.6%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
0.0333
eV/atom
Corrected total energy
-48.7466
eV
Raw total energy
-48.7466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
13.6889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1100_spg1

Decomposition

Tb3Os Pr

Computed at

2024-09-24 19:10:09.048790

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: agm072277834).

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 agm072277834
data_agm072277834
_cell_length_a     7.21720
_cell_length_b     7.52544
_cell_length_c     7.46476
_cell_angle_alpha  60.78157
_cell_angle_beta   60.30592
_cell_angle_gamma  76.69818
_cell_volume       307.34275
_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 0.52490 0.54277 0.91972 1.00000
  Tb2 Tb 0.53416 0.54907 0.40988 1.00000
  Tb3 Tb 0.51177 0.05741 0.40496 1.00000
  Pr1 Pr 0.50475 0.06180 0.90246 1.00000
  Pr2 Pr 0.04860 0.71571 0.81670 1.00000
  Pr3 Pr 0.02008 0.22299 0.31392 1.00000
  Pr4 Pr 0.04073 0.71151 0.32760 1.00000
  Pr5 Pr 0.03609 0.24382 0.79476 1.00000
  Os1 Os 0.77889 0.89490 0.11006 1.00000
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