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TbHoEr2Sc5

Alexandria ALEX

Alex-ID: agm005162575 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbHoEr2Sc5
Alex-ID
agm005162575
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
505.33
ų
Cell a
5.3146
Å
Cell b
9.6231
Å
Cell c
10.2804
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHoEr2Sc5
Tb
2.00 · 11.1%
Ho
2.00 · 11.1%
Er
4.00 · 22.2%
Sc
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1853
eV/atom
Formation energy
0.1687
eV/atom
Corrected total energy
-96.9514
eV
Raw total energy
-96.9514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
32.1371
Total magnetisation
0.0111
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

HoErSc4 Tb2HoSc5 Er Sc

Computed at

2023-01-19 13:53:58.298477

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: agm005162575).

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 agm005162575
data_agm005162575
_cell_length_a     5.31464
_cell_length_b     9.62310
_cell_length_c     10.28043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.02994
_cell_volume       505.33200
_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 0.79190 0.58381 0.50962 1.00000
  Tb2 Tb 0.20810 0.41619 0.00962 1.00000
  Ho1 Ho 0.58225 0.16449 0.95871 1.00000
  Ho2 Ho 0.41775 0.83551 0.45871 1.00000
  Er1 Er 0.88731 0.77462 0.82376 1.00000
  Er2 Er 0.10751 0.21502 0.73282 1.00000
  Er3 Er 0.11269 0.22538 0.32376 1.00000
  Er4 Er 0.89249 0.78498 0.23282 1.00000
  Sc1 Sc 0.39889 0.79779 0.02302 1.00000
  Sc2 Sc 0.71371 0.42742 0.79907 1.00000
  Sc3 Sc 0.47804 0.95608 0.73424 1.00000
  Sc4 Sc 0.29895 0.59790 0.71035 1.00000
  Sc5 Sc 0.97902 0.95804 0.53239 1.00000
  Sc6 Sc 0.60111 0.20221 0.52302 1.00000
  Sc7 Sc 0.28629 0.57258 0.29907 1.00000
  Sc8 Sc 0.52196 0.04392 0.23424 1.00000
  Sc9 Sc 0.70105 0.40210 0.21035 1.00000
  Sc10 Sc 0.02098 0.04196 0.03239 1.00000
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