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Tb6Pm2Pr5

Alexandria ALEX

Alex-ID: agm005669042 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb6Pm2Pr5
Alex-ID
agm005669042
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
895.91
ų
Cell a
3.6354
Å
Cell b
11.7791
Å
Cell c
20.9218
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pm2Pr5
Tb
12.00 · 46.2%
Pm
4.00 · 15.4%
Pr
10.00 · 38.5%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
0.0933
eV/atom
Corrected total energy
-120.0031
eV
Raw total energy
-120.0031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.6777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Tb4PmPr3 Tb4Pm3Pr Pr

Computed at

2023-06-20 14:23:04.238924

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: agm005669042).

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 agm005669042
data_agm005669042
_cell_length_a     3.63543
_cell_length_b     11.77906
_cell_length_c     20.92183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       895.91194
_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 0.06589 0.35942 1.00000
  Tb2 Tb 0.00000 0.93411 0.64058 1.00000
  Tb3 Tb 0.00000 0.56589 0.14058 1.00000
  Tb4 Tb 0.00000 0.43411 0.85942 1.00000
  Tb5 Tb 0.50000 0.31333 0.12591 1.00000
  Tb6 Tb 0.50000 0.68667 0.87409 1.00000
  Tb7 Tb 0.50000 0.81333 0.37409 1.00000
  Tb8 Tb 0.50000 0.18667 0.62591 1.00000
  Tb9 Tb 0.00000 0.57135 0.43071 1.00000
  Tb10 Tb 0.00000 0.42865 0.56929 1.00000
  Tb11 Tb 0.00000 0.07135 0.06929 1.00000
  Tb12 Tb 0.00000 0.92865 0.93071 1.00000
  Pm1 Pm 0.00000 0.31141 0.27332 1.00000
  Pm2 Pm 0.00000 0.68859 0.72668 1.00000
  Pm3 Pm 0.00000 0.81141 0.22668 1.00000
  Pm4 Pm 0.00000 0.18859 0.77332 1.00000
  Pr1 Pr 0.50000 0.30284 0.43482 1.00000
  Pr2 Pr 0.50000 0.69716 0.56518 1.00000
  Pr3 Pr 0.50000 0.80284 0.06518 1.00000
  Pr4 Pr 0.50000 0.19716 0.93482 1.00000
  Pr5 Pr 0.50000 0.57028 0.28639 1.00000
  Pr6 Pr 0.50000 0.42972 0.71361 1.00000
  Pr7 Pr 0.50000 0.07028 0.21361 1.00000
  Pr8 Pr 0.50000 0.92972 0.78639 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.50000 0.00000 0.50000 1.00000
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