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La4Tb2HoSc

Alexandria ALEX

Alex-ID: agm004862875 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4Tb2HoSc
Alex-ID
agm004862875
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
265.77
ų
Cell a
5.2118
Å
Cell b
5.1930
Å
Cell c
11.1084
Å
α angle
62.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb2HoSc
La
4.00 · 50.0%
Tb
2.00 · 25.0%
Ho
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
0.0341
eV/atom
Corrected total energy
-39.6117
eV
Raw total energy
-39.6117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
11.1898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

LaTb La5Tb Tb2HoSc5 LaHo2

Computed at

2022-07-20 03:32:31.289824

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: agm004862875).

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 agm004862875
data_agm004862875
_cell_length_a     5.21177
_cell_length_b     5.19305
_cell_length_c     11.10842
_cell_angle_alpha  62.12810
_cell_angle_beta   89.99962
_cell_angle_gamma  89.99964
_cell_volume       265.77200
_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 0.00000 0.75507 0.74519 1.00000
  La2 La 1.00000 0.24493 0.25481 1.00000
  La3 La 0.50000 0.74565 0.25451 1.00000
  La4 La 0.50000 0.25435 0.74549 1.00000
  Tb1 Tb 0.00000 0.00000 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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