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Tb6Pm3Dy2Ho

Alexandria ALEX

Alex-ID: agm017458891 · Space group: P-31m (#162)

Basic Information

Formula
Tb6Pm3Dy2Ho
Alex-ID
agm017458891
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
387.10
ų
Cell a
6.2169
Å
Cell b
6.2169
Å
Cell c
11.5593
Å
α angle
89.98
°
β angle
90.02
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pm3Dy2Ho
Tb
6.00 · 50.0%
Pm
3.00 · 25.0%
Dy
2.00 · 16.7%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
0.0007
eV/atom
Corrected total energy
-55.8232
eV
Raw total energy
-55.8232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
13.7518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Tb4DyHo Tb2Pm3Dy

Computed at

2025-03-07 05:38:55

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: agm017458891).

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 agm017458891
data_agm017458891
_cell_length_a     6.21690
_cell_length_b     6.21690
_cell_length_c     11.55928
_cell_angle_alpha  89.98288
_cell_angle_beta   90.01712
_cell_angle_gamma  60.04787
_cell_volume       387.09570
_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 0.99948 0.33370 0.75267 1.00000
  Tb2 Tb 0.66731 0.33269 0.24733 1.00000
  Tb3 Tb 0.00052 0.66630 0.24733 1.00000
  Tb4 Tb 0.66630 0.00052 0.75267 1.00000
  Tb5 Tb 0.33269 0.66731 0.75267 1.00000
  Tb6 Tb 0.33370 0.99948 0.24733 1.00000
  Pm1 Pm 0.66666 0.66666 0.50000 1.00000
  Pm2 Pm 0.33334 0.33334 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33333 0.33333 0.00000 1.00000
  Dy2 Dy 0.66667 0.66667 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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