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HEAS Data Platform · Materials Science Database

TbEr5Tm8

Alexandria ALEX

Alex-ID: agm006113632 · Space group: I-4 (#82)

Basic Information

Formula
TbEr5Tm8
Alex-ID
agm006113632
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
439.50
ų
Cell a
8.3018
Å
Cell b
8.3018
Å
Cell c
8.3018
Å
α angle
111.04
°
β angle
106.39
°
γ angle
111.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr5Tm8
Tb
1.00 · 7.1%
Er
5.00 · 35.7%
Tm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2670
eV/atom
Formation energy
0.2574
eV/atom
Corrected total energy
-59.6154
eV
Raw total energy
-59.6154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.6181
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

ErTm2 Tb3(Er2Tm)2

Computed at

2023-08-11 08:32:42.559050

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: agm006113632).

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 agm006113632
data_agm006113632
_cell_length_a     8.30183
_cell_length_b     8.30183
_cell_length_c     8.30182
_cell_angle_alpha  111.03520
_cell_angle_beta   106.38654
_cell_angle_gamma  111.03523
_cell_volume       439.50168
_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 0.75000 1.00000
  Er1 Er 0.03681 0.32377 0.13504 1.00000
  Er2 Er 0.86496 0.90177 0.18873 1.00000
  Er3 Er 0.81127 0.67623 0.71304 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Er5 Er 0.28696 0.09823 0.96319 1.00000
  Tm1 Tm 0.16175 0.73870 0.08051 1.00000
  Tm2 Tm 0.91949 0.08124 0.65819 1.00000
  Tm3 Tm 0.72836 0.25319 0.33383 1.00000
  Tm4 Tm 0.66617 0.39453 0.91936 1.00000
  Tm5 Tm 0.52483 0.60547 0.27164 1.00000
  Tm6 Tm 0.57694 0.91876 0.83825 1.00000
  Tm7 Tm 0.34181 0.26130 0.42306 1.00000
  Tm8 Tm 0.08064 0.74681 0.47517 1.00000
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