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Tb5Er3Tc

Alexandria ALEX

Alex-ID: agm072273430 · Space group: P1 (#1)

Basic Information

Formula
Tb5Er3Tc
Alex-ID
agm072273430
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.68
ų
Cell a
6.0457
Å
Cell b
6.5194
Å
Cell c
6.9175
Å
α angle
88.21
°
β angle
100.14
°
γ angle
94.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Er3Tc
Tb
5.00 · 55.6%
Er
3.00 · 33.3%
Tc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
0.0324
eV/atom
Corrected total energy
-46.9243
eV
Raw total energy
-46.9243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4732
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1206_spg1

Decomposition

Er3Tc Tb

Computed at

2024-09-25 00:21:58.736484

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: agm072273430).

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 agm072273430
data_agm072273430
_cell_length_a     6.04572
_cell_length_b     6.51942
_cell_length_c     6.91746
_cell_angle_alpha  88.20914
_cell_angle_beta   100.14086
_cell_angle_gamma  94.01430
_cell_volume       267.68088
_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 0.45427 0.00556 0.10093 1.00000
  Tb2 Tb 0.96297 0.80786 0.31851 1.00000
  Tb3 Tb 0.11920 0.21789 0.67523 1.00000
  Tb4 Tb 0.04268 0.31966 0.17634 1.00000
  Tb5 Tb 0.00125 0.70972 0.82212 1.00000
  Er1 Er 0.51013 0.89115 0.59380 1.00000
  Er2 Er 0.54414 0.51168 0.96502 1.00000
  Er3 Er 0.60669 0.39746 0.48310 1.00000
  Tc1 Tc 0.75865 0.13902 0.86492 1.00000
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