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Tb4HoEr2Sc

Alexandria ALEX

Alex-ID: agm004863579 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb4HoEr2Sc
Alex-ID
agm004863579
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
243.53
ų
Cell a
4.9671
Å
Cell b
4.9681
Å
Cell c
11.0480
Å
α angle
63.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4HoEr2Sc
Tb
4.00 · 50.0%
Ho
1.00 · 12.5%
Er
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
0.0313
eV/atom
Corrected total energy
-38.3144
eV
Raw total energy
-38.3144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
11.7847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Tb5Er4 Tb2Ho Tb2HoEr6 Tb2HoSc5

Computed at

2023-01-29 06:36:30.547910

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: agm004863579).

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 agm004863579
data_agm004863579
_cell_length_a     4.96708
_cell_length_b     4.96810
_cell_length_c     11.04802
_cell_angle_alpha  63.28528
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99977
_cell_volume       243.52965
_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 0.00000 0.75539 0.74525 1.00000
  Tb2 Tb 1.00000 0.24461 0.25475 1.00000
  Tb3 Tb 0.50000 0.74478 0.25462 1.00000
  Tb4 Tb 0.50000 0.25522 0.74538 1.00000
  Ho1 Ho 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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