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TbEr3

Alexandria ALEX

Alex-ID: agm090738544 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
TbEr3
Alex-ID
agm090738544
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
489.13
ų
Cell a
7.0569
Å
Cell b
7.0569
Å
Cell c
11.3415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr3
Tb
4.00 · 25.0%
Er
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
0.0050
eV/atom
Corrected total energy
-73.2040
eV
Raw total energy
-73.2040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7320
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_972_spg194

Decomposition

TbEr8 TbEr2

Computed at

2025-04-06 14:14:16

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: agm090738544).

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 agm090738544
data_agm090738544
_cell_length_a     7.05685
_cell_length_b     7.05685
_cell_length_c     11.34147
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       489.12763
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.33333 0.66667 0.75000 1.00000
  Tb4 Tb 0.66667 0.33333 0.25000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.50000 0.50000 1.00000
  Er5 Er 0.50000 0.00000 0.00000 1.00000
  Er6 Er 0.50000 0.50000 0.50000 1.00000
  Er7 Er 0.16679 0.33359 0.25000 1.00000
  Er8 Er 0.83321 0.66641 0.75000 1.00000
  Er9 Er 0.83321 0.16679 0.75000 1.00000
  Er10 Er 0.16679 0.83321 0.25000 1.00000
  Er11 Er 0.66641 0.83321 0.25000 1.00000
  Er12 Er 0.33359 0.16679 0.75000 1.00000
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