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Tb5ErTm2

Alexandria ALEX

Alex-ID: agm012656239 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb5ErTm2
Alex-ID
agm012656239
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
992.20
ų
Cell a
7.0930
Å
Cell b
11.4167
Å
Cell c
12.2526
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5ErTm2
Tb
20.00 · 62.5%
Er
4.00 · 12.5%
Tm
8.00 · 25.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
0.0041
eV/atom
Corrected total energy
-146.5371
eV
Raw total energy
-146.5371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
41.2590
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_2305_spg55

Decomposition

Tb5Tm Tb5Er ErTm5

Computed at

2024-12-06 09:33:04

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: agm012656239).

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 agm012656239
data_agm012656239
_cell_length_a     7.09296
_cell_length_b     11.41671
_cell_length_c     12.25262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       992.19634
_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 0.25022 0.75012 0.16657 1.00000
  Tb2 Tb 0.25022 0.24988 0.83343 1.00000
  Tb3 Tb 0.74978 0.25012 0.33343 1.00000
  Tb4 Tb 0.74978 0.74988 0.66657 1.00000
  Tb5 Tb 0.74978 0.24988 0.83343 1.00000
  Tb6 Tb 0.74978 0.75012 0.16657 1.00000
  Tb7 Tb 0.25022 0.74988 0.66657 1.00000
  Tb8 Tb 0.25022 0.25012 0.33343 1.00000
  Tb9 Tb 0.00000 0.50016 0.25097 1.00000
  Tb10 Tb 0.00000 0.49984 0.74903 1.00000
  Tb11 Tb 0.00000 0.00016 0.24903 1.00000
  Tb12 Tb 0.00000 0.99984 0.75097 1.00000
  Tb13 Tb 0.50000 0.50018 0.25100 1.00000
  Tb14 Tb 0.50000 0.49982 0.74900 1.00000
  Tb15 Tb 0.50000 0.00018 0.24900 1.00000
  Tb16 Tb 0.50000 0.99982 0.75100 1.00000
  Tb17 Tb 0.25027 0.50000 0.00000 1.00000
  Tb18 Tb 0.74973 0.00000 0.50000 1.00000
  Tb19 Tb 0.74973 0.50000 0.00000 1.00000
  Tb20 Tb 0.25027 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.74928 0.41679 1.00000
  Er2 Er 0.00000 0.25072 0.58321 1.00000
  Er3 Er 0.00000 0.24929 0.08321 1.00000
  Er4 Er 0.00000 0.75072 0.91679 1.00000
  Tm1 Tm 0.50000 0.75074 0.91653 1.00000
  Tm2 Tm 0.50000 0.24926 0.08347 1.00000
  Tm3 Tm 0.50000 0.25074 0.58347 1.00000
  Tm4 Tm 0.50000 0.74926 0.41653 1.00000
  Tm5 Tm 0.25029 0.00000 0.00000 1.00000
  Tm6 Tm 0.74971 0.50000 0.50000 1.00000
  Tm7 Tm 0.74971 0.00000 0.00000 1.00000
  Tm8 Tm 0.25029 0.50000 0.50000 1.00000
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