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TbErTm3

Alexandria ALEX

Alex-ID: agm016826679 · Space group: P-1 (#2)

Basic Information

Formula
TbErTm3
Alex-ID
agm016826679
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
307.27
ų
Cell a
6.1856
Å
Cell b
6.6051
Å
Cell c
9.4588
Å
α angle
95.89
°
β angle
109.09
°
γ angle
117.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbErTm3
Tb
2.00 · 20.0%
Er
2.00 · 20.0%
Tm
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
0.0000
eV/atom
Corrected total energy
-45.2190
eV
Raw total energy
-45.2190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
17.4212
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC3_359_spg15

Decomposition

Tb5Er ErTm5 Tb3(Er2Tm)2

Computed at

2024-11-12 12:53:19.940114

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: agm016826679).

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 agm016826679
data_agm016826679
_cell_length_a     6.18561
_cell_length_b     6.60513
_cell_length_c     9.45879
_cell_angle_alpha  95.88603
_cell_angle_beta   109.08928
_cell_angle_gamma  117.90108
_cell_volume       307.26622
_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 0.61891 0.75205 0.15081 1.00000
  Tb2 Tb 0.38109 0.24795 0.84919 1.00000
  Er1 Er 0.41696 0.75079 0.74972 1.00000
  Er2 Er 0.58304 0.24921 0.25028 1.00000
  Tm1 Tm 0.78255 0.24911 0.64900 1.00000
  Tm2 Tm 0.18463 0.25162 0.45115 1.00000
  Tm3 Tm 0.01413 0.74813 0.94900 1.00000
  Tm4 Tm 0.98587 0.25187 0.05100 1.00000
  Tm5 Tm 0.81537 0.74838 0.54885 1.00000
  Tm6 Tm 0.21745 0.75089 0.35100 1.00000
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