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LaTb2Ho4Sc

Alexandria ALEX

Alex-ID: agm004862874 · Space group: P4/mmm (#123)

Basic Information

Formula
LaTb2Ho4Sc
Alex-ID
agm004862874
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
249.04
ų
Cell a
4.9830
Å
Cell b
11.1997
Å
Cell c
4.9821
Å
α angle
63.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2Ho4Sc
La
1.00 · 12.5%
Tb
2.00 · 25.0%
Ho
4.00 · 50.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
0.0394
eV/atom
Corrected total energy
-38.5226
eV
Raw total energy
-38.5226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
11.9072
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Tb2Ho7 Tb2Ho Tb2HoSc5 LaHo2

Computed at

2023-01-29 04:24:10.801975

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: agm004862874).

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 agm004862874
data_agm004862874
_cell_length_a     4.98300
_cell_length_b     11.19968
_cell_length_c     4.98212
_cell_angle_alpha  63.59817
_cell_angle_beta   89.99981
_cell_angle_gamma  89.99973
_cell_volume       249.04144
_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
  La1 La 0.50000 0.50000 1.00000 1.00000
  Tb1 Tb 0.00000 0.00000 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.75003 0.75000 1.00000
  Ho2 Ho 1.00000 0.24997 0.25000 1.00000
  Ho3 Ho 0.50000 0.75041 0.24947 1.00000
  Ho4 Ho 0.50000 0.24959 0.75053 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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