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Tb5Pm2Pr3

Alexandria ALEX

Alex-ID: agm003345441 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Tb5Pm2Pr3
Alex-ID
agm003345441
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
725.40
ų
Cell a
11.0400
Å
Cell b
10.0366
Å
Cell c
10.0366
Å
α angle
56.66
°
β angle
56.63
°
γ angle
56.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pm2Pr3
Tb
10.00 · 50.0%
Pm
4.00 · 20.0%
Pr
6.00 · 30.0%

Energy & Stability

Energy above hull
0.3816
eV/atom
Formation energy
0.3757
eV/atom
Corrected total energy
-86.5155
eV
Raw total energy
-86.5155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
28.9831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_152_spg72

Decomposition

Tb4PmPr3 Tb4Pm3Pr

Computed at

2022-02-02 13:18:00.986543

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: agm003345441).

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 agm003345441
data_agm003345441
_cell_length_a     11.04004
_cell_length_b     10.03659
_cell_length_c     10.03659
_cell_angle_alpha  56.66192
_cell_angle_beta   56.63371
_cell_angle_gamma  56.63369
_cell_volume       725.39850
_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 0.25000 0.50000 0.50000 1.00000
  Tb2 Tb 0.75000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50239 0.74761 0.74761 1.00000
  Tb4 Tb 0.99761 0.25239 0.25239 1.00000
  Tb5 Tb 0.49761 0.25239 0.25239 1.00000
  Tb6 Tb 0.00239 0.74761 0.74761 1.00000
  Tb7 Tb 0.12254 0.46747 0.28746 1.00000
  Tb8 Tb 0.87746 0.53253 0.71254 1.00000
  Tb9 Tb 0.62254 0.28746 0.46747 1.00000
  Tb10 Tb 0.37746 0.71254 0.53253 1.00000
  Pm1 Pm 0.12703 0.77243 0.97350 1.00000
  Pm2 Pm 0.87297 0.22757 0.02650 1.00000
  Pm3 Pm 0.62703 0.97350 0.77243 1.00000
  Pm4 Pm 0.37297 0.02650 0.22757 1.00000
  Pr1 Pr 0.25000 0.00000 0.00000 1.00000
  Pr2 Pr 0.75000 0.00000 0.00000 1.00000
  Pr3 Pr 0.37286 0.37744 0.87684 1.00000
  Pr4 Pr 0.62714 0.62256 0.12316 1.00000
  Pr5 Pr 0.87286 0.87684 0.37744 1.00000
  Pr6 Pr 0.12714 0.12316 0.62256 1.00000
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