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HEAS Data Platform · Materials Science Database

Tb8Er5Tm

Alexandria ALEX

Alex-ID: agm006113636 · Space group: I-4 (#82)

Basic Information

Formula
Tb8Er5Tm
Alex-ID
agm006113636
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
453.56
ų
Cell a
8.3888
Å
Cell b
8.3887
Å
Cell c
8.3888
Å
α angle
110.94
°
β angle
106.57
°
γ angle
110.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Er5Tm
Tb
8.00 · 57.1%
Er
5.00 · 35.7%
Tm
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2660
eV/atom
Formation energy
0.2612
eV/atom
Corrected total energy
-60.6878
eV
Raw total energy
-60.6878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
20.9836
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Tb5Er4 Tb5Er Tb3(Er2Tm)2

Computed at

2023-08-11 08:24:04.583817

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: agm006113636).

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 agm006113636
data_agm006113636
_cell_length_a     8.38879
_cell_length_b     8.38868
_cell_length_c     8.38879
_cell_angle_alpha  110.94093
_cell_angle_beta   106.57123
_cell_angle_gamma  110.94046
_cell_volume       453.56244
_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 0.16344 0.73617 0.07816 1.00000
  Tb2 Tb 0.92184 0.08528 0.65801 1.00000
  Tb3 Tb 0.73039 0.25534 0.33605 1.00000
  Tb4 Tb 0.66395 0.39434 0.91930 1.00000
  Tb5 Tb 0.52496 0.60566 0.26961 1.00000
  Tb6 Tb 0.57274 0.91472 0.83656 1.00000
  Tb7 Tb 0.34199 0.26383 0.42726 1.00000
  Tb8 Tb 0.08070 0.74466 0.47504 1.00000
  Er1 Er 0.03470 0.31803 0.13318 1.00000
  Er2 Er 0.86682 0.90152 0.18485 1.00000
  Er3 Er 0.81515 0.68197 0.71667 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Er5 Er 0.28333 0.09848 0.96530 1.00000
  Tm1 Tm 0.25000 0.50000 0.75000 1.00000
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