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Tb6PmY2

Alexandria ALEX

Alex-ID: agm005603035 · Space group: C2/m (#12)

Basic Information

Formula
Tb6PmY2
Alex-ID
agm005603035
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.62
ų
Cell a
3.4689
Å
Cell b
6.0543
Å
Cell c
17.4742
Å
α angle
117.04
°
β angle
84.30
°
γ angle
73.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6PmY2
Tb
6.00 · 66.7%
Pm
1.00 · 11.1%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2011
eV/atom
Formation energy
0.1955
eV/atom
Corrected total energy
-43.7110
eV
Raw total energy
-43.7110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6416
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_1952_spg12

Decomposition

Tb(PmY3)2 Tb5Y Tb5Pm3

Computed at

2023-07-10 14:11:06.938709

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: agm005603035).

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 agm005603035
data_agm005603035
_cell_length_a     3.46892
_cell_length_b     6.05426
_cell_length_c     17.47421
_cell_angle_alpha  117.04355
_cell_angle_beta   84.30344
_cell_angle_gamma  73.35209
_cell_volume       301.62152
_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 0.43606 0.19105 0.93683 1.00000
  Tb2 Tb 0.56394 0.80895 0.06317 1.00000
  Tb3 Tb 0.77180 0.18785 0.26855 1.00000
  Tb4 Tb 0.10144 0.19296 0.60416 1.00000
  Tb5 Tb 0.22820 0.81215 0.73145 1.00000
  Tb6 Tb 0.89856 0.80704 0.39584 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.83301 0.50030 0.83369 1.00000
  Y2 Y 0.16699 0.49970 0.16631 1.00000
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