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HEAS Data Platform · Materials Science Database

TbYEr6

Alexandria ALEX

Alex-ID: agm005759386 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
TbYEr6
Alex-ID
agm005759386
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
252.54
ų
Cell a
6.6862
Å
Cell b
6.5177
Å
Cell c
6.8737
Å
α angle
103.59
°
β angle
61.16
°
γ angle
89.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYEr6
Tb
1.00 · 12.5%
Y
1.00 · 12.5%
Er
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2169
eV/atom
Formation energy
0.2113
eV/atom
Corrected total energy
-36.7823
eV
Raw total energy
-36.7823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.0629
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC6_724_spg2

Decomposition

Tb5Er4 YEr5 TbEr2

Computed at

2023-07-25 09:16:41.993474

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: agm005759386).

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 agm005759386
data_agm005759386
_cell_length_a     6.68616
_cell_length_b     6.51773
_cell_length_c     6.87372
_cell_angle_alpha  103.59255
_cell_angle_beta   61.15535
_cell_angle_gamma  89.69483
_cell_volume       252.54236
_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 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.09418 0.72899 0.47777 1.00000
  Er2 Er 0.57265 0.76922 0.52090 1.00000
  Er3 Er 0.42735 0.23078 0.47910 1.00000
  Er4 Er 0.90582 0.27101 0.52223 1.00000
  Er5 Er 0.54725 0.75008 0.00051 1.00000
  Er6 Er 0.45275 0.24992 0.99949 1.00000
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