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Tb5Er2Tm3

Alexandria ALEX

Alex-ID: agm003345477 · Space group: Ibam (#72)

Basic Information

Formula
Tb5Er2Tm3
Alex-ID
agm003345477
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
640.95
ų
Cell a
6.7009
Å
Cell b
10.8615
Å
Cell c
10.8615
Å
α angle
60.21
°
β angle
72.03
°
γ angle
72.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Er2Tm3
Tb
10.00 · 50.0%
Er
4.00 · 20.0%
Tm
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2808
eV/atom
Formation energy
0.2746
eV/atom
Corrected total energy
-85.9109
eV
Raw total energy
-85.9109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
30.1467
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B3C5_100_spg72

Decomposition

Tb5Er ErTm5 Tb3(Er2Tm)2

Computed at

2022-02-02 14:47:09.833200

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: agm003345477).

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 agm003345477
data_agm003345477
_cell_length_a     6.70092
_cell_length_b     10.86152
_cell_length_c     10.86152
_cell_angle_alpha  60.20827
_cell_angle_beta   72.03294
_cell_angle_gamma  72.03292
_cell_volume       640.95325
_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 0.25000 0.50000 0.50000 1.00000
  Tb2 Tb 0.75000 0.50000 0.50000 1.00000
  Tb3 Tb 0.43304 0.81696 0.81696 1.00000
  Tb4 Tb 0.06696 0.18304 0.18304 1.00000
  Tb5 Tb 0.56696 0.18304 0.18304 1.00000
  Tb6 Tb 0.93304 0.81696 0.81696 1.00000
  Tb7 Tb 0.17062 0.44024 0.21852 1.00000
  Tb8 Tb 0.82938 0.55976 0.78148 1.00000
  Tb9 Tb 0.67062 0.21852 0.44024 1.00000
  Tb10 Tb 0.32938 0.78148 0.55976 1.00000
  Er1 Er 0.02268 0.74163 0.21301 1.00000
  Er2 Er 0.97732 0.25837 0.78699 1.00000
  Er3 Er 0.52268 0.21301 0.74163 1.00000
  Er4 Er 0.47732 0.78699 0.25837 1.00000
  Tm1 Tm 0.25000 0.00000 0.00000 1.00000
  Tm2 Tm 0.75000 0.00000 0.00000 1.00000
  Tm3 Tm 0.33078 0.46426 0.87417 1.00000
  Tm4 Tm 0.66922 0.53574 0.12583 1.00000
  Tm5 Tm 0.83078 0.87417 0.46426 1.00000
  Tm6 Tm 0.16922 0.12583 0.53574 1.00000
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