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Tb2(ErTh)3

Alexandria ALEX

Alex-ID: agm005573643 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tb2(ErTh)3
Alex-ID
agm005573643
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
255.20
ų
Cell a
3.6060
Å
Cell b
9.0397
Å
Cell c
9.0397
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(ErTh)3
Tb
2.00 · 25.0%
Er
3.00 · 37.5%
Th
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
0.1443
eV/atom
Corrected total energy
-44.0656
eV
Raw total energy
-44.0656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_165_spg189

Decomposition

Tb5Er TbErTh2 Er2Th

Computed at

2023-06-06 08:15:09.591961

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: agm005573643).

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 agm005573643
data_agm005573643
_cell_length_a     3.60600
_cell_length_b     9.03972
_cell_length_c     9.03972
_cell_angle_alpha  119.99726
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.19868
_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 0.66658 0.33333 1.00000
  Tb2 Tb 0.00000 0.33333 0.66658 1.00000
  Er1 Er 0.50000 0.99993 0.39546 1.00000
  Er2 Er 0.50000 0.39546 0.99993 1.00000
  Er3 Er 0.50000 0.60465 0.60465 1.00000
  Th1 Th 0.00000 0.00005 0.77148 1.00000
  Th2 Th 0.00000 0.77148 0.00005 1.00000
  Th3 Th 0.00000 0.22852 0.22852 1.00000
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