Navigation

HEAS Data Platform · Materials Science Database

Y8Er6Tc

Alexandria ALEX

Alex-ID: agm072159596 · Space group: R-3 (#148)

Basic Information

Formula
Y8Er6Tc
Alex-ID
agm072159596
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
463.58
ų
Cell a
8.0589
Å
Cell b
8.0589
Å
Cell c
8.0589
Å
α angle
72.57
°
β angle
72.57
°
γ angle
72.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Er6Tc
Y
8.00 · 53.3%
Er
6.00 · 40.0%
Tc
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
0.0483
eV/atom
Corrected total energy
-88.7231
eV
Raw total energy
-88.7231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4869
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

YEr5 Y5Er Er3Tc

Computed at

2024-10-08 12:58:01.798132

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: agm072159596).

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 agm072159596
data_agm072159596
_cell_length_a     8.05890
_cell_length_b     8.05890
_cell_length_c     8.05890
_cell_angle_alpha  72.56646
_cell_angle_beta   72.56646
_cell_angle_gamma  72.56646
_cell_volume       463.57968
_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
  Y1 Y 0.25036 0.25036 0.25036 1.00000
  Y2 Y 0.74964 0.74964 0.74964 1.00000
  Y3 Y 0.88090 0.04221 0.34020 1.00000
  Y4 Y 0.34020 0.88090 0.04221 1.00000
  Y5 Y 0.04221 0.34020 0.88090 1.00000
  Y6 Y 0.11910 0.95779 0.65980 1.00000
  Y7 Y 0.65980 0.11910 0.95779 1.00000
  Y8 Y 0.95779 0.65980 0.11910 1.00000
  Er1 Er 0.18012 0.60717 0.45568 1.00000
  Er2 Er 0.45568 0.18012 0.60717 1.00000
  Er3 Er 0.60717 0.45568 0.18012 1.00000
  Er4 Er 0.81988 0.39283 0.54432 1.00000
  Er5 Er 0.54432 0.81988 0.39283 1.00000
  Er6 Er 0.39283 0.54432 0.81988 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Get direct link