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Tb5Pr3Mo

Alexandria ALEX

Alex-ID: agm072807280 · Space group: P1 (#1)

Basic Information

Formula
Tb5Pr3Mo
Alex-ID
agm072807280
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
280.89
ų
Cell a
6.5382
Å
Cell b
6.6132
Å
Cell c
6.6087
Å
α angle
95.47
°
β angle
95.18
°
γ angle
96.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pr3Mo
Tb
5.00 · 55.6%
Pr
3.00 · 33.3%
Mo
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1516
eV/atom
Formation energy
0.1484
eV/atom
Corrected total energy
-47.0088
eV
Raw total energy
-47.0088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
14.9913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1177_spg6

Decomposition

Tb5Pr3 Mo

Computed at

2024-09-24 15:30:17.556794

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: agm072807280).

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 agm072807280
data_agm072807280
_cell_length_a     6.53821
_cell_length_b     6.61317
_cell_length_c     6.60870
_cell_angle_alpha  95.46989
_cell_angle_beta   95.18247
_cell_angle_gamma  96.89476
_cell_volume       280.88925
_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 0.35788 0.33406 0.46573 1.00000
  Tb2 Tb 0.87906 0.54005 0.40979 1.00000
  Tb3 Tb 0.12675 0.96777 0.72335 1.00000
  Tb4 Tb 0.05936 0.46216 0.90024 1.00000
  Tb5 Tb 0.93063 0.03068 0.21200 1.00000
  Pr1 Pr 0.42145 0.83230 0.28178 1.00000
  Pr2 Pr 0.60921 0.76312 0.78247 1.00000
  Pr3 Pr 0.56100 0.28732 0.98668 1.00000
  Mo1 Mo 0.74160 0.15126 0.59719 1.00000
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