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TbErTh3

Alexandria ALEX

Alex-ID: agm005791014 · Space group: C2 (#5)

Basic Information

Formula
TbErTh3
Alex-ID
agm005791014
Elements
3
Sites
5
Space group
C2 (#5)
Crystal system
monoclinic
Volume
173.57
ų
Cell a
3.4966
Å
Cell b
8.8064
Å
Cell c
8.8062
Å
α angle
140.07
°
β angle
88.55
°
γ angle
88.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbErTh3
Tb
1.00 · 20.0%
Er
1.00 · 20.0%
Th
3.00 · 60.0%

Energy & Stability

Energy above hull
0.3999
eV/atom
Formation energy
0.3875
eV/atom
Corrected total energy
-29.5249
eV
Raw total energy
-29.5249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
7.8318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6836_spg38

Decomposition

TbErTh2 Th

Computed at

2023-07-06 01:00:25.297399

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: agm005791014).

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 agm005791014
data_agm005791014
_cell_length_a     3.49658
_cell_length_b     8.80636
_cell_length_c     8.80624
_cell_angle_alpha  140.06920
_cell_angle_beta   88.54651
_cell_angle_gamma  88.54699
_cell_volume       173.56870
_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 0.50000 0.05377 0.94621 1.00000
  Er1 Er 1.00000 0.58852 0.41147 1.00000
  Th1 Th 0.71646 0.12806 0.36311 1.00000
  Th2 Th 0.28355 0.63689 0.87194 1.00000
  Th3 Th 1.00000 0.22081 0.77922 1.00000
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