Navigation

HEAS Data Platform · Materials Science Database

TbPr6Y

Alexandria ALEX

Alex-ID: agm005759209 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
TbPr6Y
Alex-ID
agm005759209
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
282.41
ų
Cell a
9.0001
Å
Cell b
8.2465
Å
Cell c
6.3625
Å
α angle
74.82
°
β angle
62.16
°
γ angle
43.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr6Y
Tb
1.00 · 12.5%
Pr
6.00 · 75.0%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-39.6576
eV
Raw total energy
-39.6576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
13.1669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

Tb5Pr3 PrY2 Pr

Computed at

2023-07-30 14:38:04.348333

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: agm005759209).

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 agm005759209
data_agm005759209
_cell_length_a     9.00007
_cell_length_b     8.24654
_cell_length_c     6.36246
_cell_angle_alpha  74.81592
_cell_angle_beta   62.16399
_cell_angle_gamma  43.02009
_cell_volume       282.41129
_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 0.50000 1.00000
  Pr1 Pr 0.62322 0.62322 0.87678 1.00000
  Pr2 Pr 0.87678 0.87678 0.62322 1.00000
  Pr3 Pr 0.25052 0.25052 0.74948 1.00000
  Pr4 Pr 0.12322 0.12322 0.37678 1.00000
  Pr5 Pr 0.37678 0.37678 0.12322 1.00000
  Pr6 Pr 0.74948 0.74948 0.25052 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
Get direct link