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Tb2Ho5ErSc

Alexandria ALEX

Alex-ID: agm005162579 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb2Ho5ErSc
Alex-ID
agm005162579
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
561.28
ų
Cell a
5.4952
Å
Cell b
10.2967
Å
Cell c
10.2930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho5ErSc
Tb
4.00 · 22.2%
Ho
10.00 · 55.6%
Er
2.00 · 11.1%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
0.1638
eV/atom
Corrected total energy
-83.1554
eV
Raw total energy
-83.1554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
28.6938
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Tb2Ho7 Tb2Ho5Er2 Ho7Er2 Tb2HoSc5

Computed at

2023-01-19 13:54:07.406331

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: agm005162579).

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 agm005162579
data_agm005162579
_cell_length_a     5.49517
_cell_length_b     10.29671
_cell_length_c     10.29296
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.47639
_cell_volume       561.28090
_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 0.88839 0.77678 0.81303 1.00000
  Tb2 Tb 0.11434 0.22867 0.73626 1.00000
  Tb3 Tb 0.11161 0.22322 0.31303 1.00000
  Tb4 Tb 0.88566 0.77133 0.23626 1.00000
  Ho1 Ho 0.37599 0.75199 0.02073 1.00000
  Ho2 Ho 0.72497 0.44993 0.82023 1.00000
  Ho3 Ho 0.48226 0.96451 0.74037 1.00000
  Ho4 Ho 0.30013 0.60026 0.70452 1.00000
  Ho5 Ho 0.98289 0.96579 0.51681 1.00000
  Ho6 Ho 0.62401 0.24801 0.52073 1.00000
  Ho7 Ho 0.27503 0.55007 0.32023 1.00000
  Ho8 Ho 0.51774 0.03549 0.24037 1.00000
  Ho9 Ho 0.69987 0.39974 0.20452 1.00000
  Ho10 Ho 0.01711 0.03421 0.01681 1.00000
  Er1 Er 0.59174 0.18349 0.95711 1.00000
  Er2 Er 0.40826 0.81651 0.45711 1.00000
  Sc1 Sc 0.80480 0.60959 0.51491 1.00000
  Sc2 Sc 0.19520 0.39041 0.01491 1.00000
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