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HEAS Data Platform · Materials Science Database

Tb5Er2Tm3

Alexandria ALEX

Alex-ID: agm005607975 · Space group: C2/c (#15)

Basic Information

Formula
Tb5Er2Tm3
Alex-ID
agm005607975
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
641.50
ų
Cell a
9.4334
Å
Cell b
9.4531
Å
Cell c
11.0315
Å
α angle
126.12
°
β angle
126.08
°
γ angle
67.87
°

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
0.2103
eV/atom
Formation energy
0.2042
eV/atom
Corrected total energy
-87.3197
eV
Raw total energy
-87.3197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
38.2558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Tb5Er ErTm5 Tb3(Er2Tm)2

Computed at

2023-06-25 15:31:27.420113

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: agm005607975).

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 agm005607975
data_agm005607975
_cell_length_a     9.43344
_cell_length_b     9.45307
_cell_length_c     11.03150
_cell_angle_alpha  126.12396
_cell_angle_beta   126.08465
_cell_angle_gamma  67.86893
_cell_volume       641.50122
_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 0.27874 0.52874 0.05748 1.00000
  Tb2 Tb 0.72126 0.47126 0.94252 1.00000
  Tb3 Tb 0.02019 0.77019 0.54039 1.00000
  Tb4 Tb 0.52551 0.27551 0.55102 1.00000
  Tb5 Tb 0.97981 0.22981 0.45961 1.00000
  Tb6 Tb 0.47449 0.72449 0.44898 1.00000
  Tb7 Tb 0.85961 0.60987 0.75808 1.00000
  Tb8 Tb 0.14039 0.39013 0.24192 1.00000
  Tb9 Tb 0.39847 0.14822 0.75808 1.00000
  Tb10 Tb 0.60153 0.85178 0.24192 1.00000
  Er1 Er 0.78305 0.01378 0.75010 1.00000
  Er2 Er 0.21695 0.98622 0.24990 1.00000
  Er3 Er 0.46705 0.73632 0.75010 1.00000
  Er4 Er 0.53295 0.26368 0.24990 1.00000
  Tm1 Tm 0.22621 0.97621 0.95243 1.00000
  Tm2 Tm 0.77379 0.02379 0.04757 1.00000
  Tm3 Tm 0.73238 0.46202 0.24075 1.00000
  Tm4 Tm 0.26762 0.53798 0.75925 1.00000
  Tm5 Tm 0.00837 0.77873 0.24075 1.00000
  Tm6 Tm 0.99163 0.22127 0.75925 1.00000
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