Navigation

HEAS Data Platform · Materials Science Database

TbY3Er8

Alexandria ALEX

Alex-ID: agm013759048 · Space group: P1 (#1)

Basic Information

Formula
TbY3Er8
Alex-ID
agm013759048
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
377.91
ų
Cell a
6.6589
Å
Cell b
7.2086
Å
Cell c
9.1282
Å
α angle
66.71
°
β angle
72.45
°
γ angle
74.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY3Er8
Tb
1.00 · 8.3%
Y
3.00 · 25.0%
Er
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
0.0013
eV/atom
Corrected total energy
-60.5085
eV
Raw total energy
-60.5085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
21.1754
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C8_355_spg1

Decomposition

Tb3(YEr2)2 YEr5 Y5Er

Computed at

2025-03-08 20:59:24

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: agm013759048).

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 agm013759048
data_agm013759048
_cell_length_a     6.65889
_cell_length_b     7.20855
_cell_length_c     9.12820
_cell_angle_alpha  66.70667
_cell_angle_beta   72.44685
_cell_angle_gamma  74.28300
_cell_volume       377.91400
_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 0.72664 0.30310 0.52786 1.00000
  Y1 Y 0.05732 0.13807 0.19321 1.00000
  Y2 Y 0.27969 0.69076 0.47224 1.00000
  Y3 Y 0.94735 0.85680 0.80728 1.00000
  Er1 Er 0.61018 0.52585 0.13902 1.00000
  Er2 Er 0.05655 0.63599 0.19443 1.00000
  Er3 Er 0.61311 0.02464 0.13910 1.00000
  Er4 Er 0.72306 0.80257 0.52893 1.00000
  Er5 Er 0.28211 0.19200 0.47185 1.00000
  Er6 Er 0.39139 0.97006 0.86152 1.00000
  Er7 Er 0.39399 0.46838 0.86165 1.00000
  Er8 Er 0.94722 0.35801 0.80633 1.00000
Get direct link