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Tb8Er3Tm

Alexandria ALEX

Alex-ID: agm005961433 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb8Er3Tm
Alex-ID
agm005961433
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
445.56
ų
Cell a
7.6390
Å
Cell b
7.6390
Å
Cell c
9.3528
Å
α angle
114.10
°
β angle
114.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Er3Tm
Tb
8.00 · 66.7%
Er
3.00 · 25.0%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.7296
eV/atom
Formation energy
0.7252
eV/atom
Corrected total energy
-46.5165
eV
Raw total energy
-46.5165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
14.1497
Total magnetisation
-0.0462
μB

Additional Information

Prototype ID

AB3C8_9_spg139

Decomposition

Tb5Er ErTm5 Tb3(Er2Tm)2

Computed at

2023-09-12 21:10:31

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: agm005961433).

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 agm005961433
data_agm005961433
_cell_length_a     7.63901
_cell_length_b     7.63900
_cell_length_c     9.35284
_cell_angle_alpha  114.10305
_cell_angle_beta   114.10305
_cell_angle_gamma  90.00000
_cell_volume       445.55539
_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 0.87503 0.37477 0.24980 1.00000
  Tb2 Tb 0.37477 0.37477 0.24980 1.00000
  Tb3 Tb 0.12497 0.12497 0.75020 1.00000
  Tb4 Tb 0.62523 0.12497 0.75020 1.00000
  Tb5 Tb 0.37477 0.87503 0.24980 1.00000
  Tb6 Tb 0.87503 0.87503 0.24980 1.00000
  Tb7 Tb 0.62523 0.62523 0.75020 1.00000
  Tb8 Tb 0.12497 0.62523 0.75020 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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