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TbYb2Pm9

Alexandria ALEX

Alex-ID: agm101528705 · Space group: P6/mmm (#191)

Basic Information

Formula
TbYb2Pm9
Alex-ID
agm101528705
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
406.98
ų
Cell a
11.5115
Å
Cell b
11.5115
Å
Cell c
3.5470
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYb2Pm9
Tb
1.00 · 8.3%
Yb
2.00 · 16.7%
Pm
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
0.0317
eV/atom
Corrected total energy
-50.0591
eV
Raw total energy
-50.0591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
16.0041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

YbPm2 Pm Tb5Pm3

Computed at

2025-05-20 14:06:03

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: agm101528705).

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 agm101528705
data_agm101528705
_cell_length_a     11.51147
_cell_length_b     11.51147
_cell_length_c     3.54697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01832
_cell_volume       406.97671
_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 0.50000 0.50000 0.00000 1.00000
  Yb1 Yb 0.83339 0.16661 0.00000 1.00000
  Yb2 Yb 0.16661 0.83339 0.00000 1.00000
  Pm1 Pm 0.67169 0.32831 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.67166 0.84337 0.50000 1.00000
  Pm5 Pm 0.32831 0.67169 0.50000 1.00000
  Pm6 Pm 0.84337 0.67166 0.50000 1.00000
  Pm7 Pm 0.32834 0.15663 0.50000 1.00000
  Pm8 Pm 0.00000 0.50000 0.00000 1.00000
  Pm9 Pm 0.15663 0.32834 0.50000 1.00000
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