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Tb4HoErSc2

Alexandria ALEX

Alex-ID: agm004863584 · Space group: C2/m (#12)

Basic Information

Formula
Tb4HoErSc2
Alex-ID
agm004863584
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
473.11
ų
Cell a
11.9719
Å
Cell b
6.9599
Å
Cell c
11.9727
Å
α angle
106.91
°
β angle
146.20
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4HoErSc2
Tb
8.00 · 50.0%
Ho
2.00 · 12.5%
Er
2.00 · 12.5%
Sc
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
0.0409
eV/atom
Corrected total energy
-80.0123
eV
Raw total energy
-80.0123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
21.3600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_446_spg12

Decomposition

Tb5Er4 Tb5Er Tb2Ho Tb2HoSc5

Computed at

2023-01-29 14:07:21.228954

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: agm004863584).

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 agm004863584
data_agm004863584
_cell_length_a     11.97194
_cell_length_b     6.95995
_cell_length_c     11.97268
_cell_angle_alpha  106.90927
_cell_angle_beta   146.20225
_cell_angle_gamma  89.99069
_cell_volume       473.11370
_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 0.25276 0.74959 0.99997 1.00000
  Tb2 Tb 0.74975 0.24663 0.49689 1.00000
  Tb3 Tb 0.25024 0.75336 0.50311 1.00000
  Tb4 Tb 0.74726 0.25041 0.00003 1.00000
  Tb5 Tb 0.74724 0.75344 0.00629 1.00000
  Tb6 Tb 0.74976 0.74961 0.49683 1.00000
  Tb7 Tb 0.25023 0.25039 0.50317 1.00000
  Tb8 Tb 0.25275 0.24656 0.99371 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.99999 0.00000 1.00000 1.00000
  Er1 Er 0.00000 0.50000 0.00001 1.00000
  Er2 Er 1.00000 0.50000 0.49999 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 1.00000 1.00000
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