Navigation

HEAS Data Platform · Materials Science Database

Tb6Pr3Y2Er

Alexandria ALEX

Alex-ID: agm004633596 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Pr3Y2Er
Alex-ID
agm004633596
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.43
ų
Cell a
6.2379
Å
Cell b
6.2379
Å
Cell c
11.9154
Å
α angle
95.00
°
β angle
95.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pr3Y2Er
Tb
6.00 · 50.0%
Pr
3.00 · 25.0%
Y
2.00 · 16.7%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-59.3825
eV
Raw total energy
-59.3825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
16.6245
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Tb5Pr3 Tb2PrEr6 Tb5Pr PrY2

Computed at

2022-06-30 16:02:30.291076

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: agm004633596).

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 agm004633596
data_agm004633596
_cell_length_a     6.23785
_cell_length_b     6.23785
_cell_length_c     11.91544
_cell_angle_alpha  94.99505
_cell_angle_beta   94.99505
_cell_angle_gamma  119.99040
_cell_volume       395.42871
_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 0.91804 0.58563 0.75444 1.00000
  Tb2 Tb 0.74955 0.74955 0.24560 1.00000
  Tb3 Tb 0.08196 0.41437 0.24556 1.00000
  Tb4 Tb 0.58563 0.91804 0.75444 1.00000
  Tb5 Tb 0.25045 0.25045 0.75440 1.00000
  Tb6 Tb 0.41437 0.08196 0.24556 1.00000
  Pr1 Pr 0.16663 0.83337 0.50000 1.00000
  Pr2 Pr 0.83337 0.16663 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33335 0.66665 0.00000 1.00000
  Y2 Y 0.66665 0.33335 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
Get direct link