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Tb6PmY

Alexandria ALEX

Alex-ID: agm005759441 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Tb6PmY
Alex-ID
agm005759441
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
261.45
ų
Cell a
6.7464
Å
Cell b
6.5611
Å
Cell c
7.0288
Å
α angle
104.25
°
β angle
61.18
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6PmY
Tb
6.00 · 75.0%
Pm
1.00 · 12.5%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2044
eV/atom
Formation energy
0.1993
eV/atom
Corrected total energy
-37.4134
eV
Raw total energy
-37.4134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
13.6260
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_724_spg2

Decomposition

Tb(PmY3)2 Tb5Y Tb5Pm3

Computed at

2023-07-25 08:33:31.170638

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: agm005759441).

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 agm005759441
data_agm005759441
_cell_length_a     6.74640
_cell_length_b     6.56114
_cell_length_c     7.02882
_cell_angle_alpha  104.24958
_cell_angle_beta   61.18426
_cell_angle_gamma  89.78456
_cell_volume       261.45308
_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 0.09591 0.72961 0.47842 1.00000
  Tb2 Tb 0.57106 0.77112 0.52523 1.00000
  Tb3 Tb 0.42894 0.22888 0.47477 1.00000
  Tb4 Tb 0.90409 0.27039 0.52158 1.00000
  Tb5 Tb 0.54225 0.75156 0.00139 1.00000
  Tb6 Tb 0.45775 0.24844 0.99861 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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