Navigation

HEAS Data Platform · Materials Science Database

LaTbHoSc

Alexandria ALEX

Alex-ID: agm005190148 · Space group: Imm2 (#44)

Basic Information

Formula
LaTbHoSc
Alex-ID
agm005190148
Elements
4
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
125.33
ų
Cell a
3.8145
Å
Cell b
5.6885
Å
Cell c
6.7146
Å
α angle
115.06
°
β angle
73.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTbHoSc
La
1.00 · 25.0%
Tb
1.00 · 25.0%
Ho
1.00 · 25.0%
Sc
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
0.0894
eV/atom
Corrected total energy
-20.1121
eV
Raw total energy
-20.1121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
6.7706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_222_spg8

Decomposition

LaTb Tb2HoSc5 LaHo2

Computed at

2022-08-07 15:50:05.204472

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: agm005190148).

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 agm005190148
data_agm005190148
_cell_length_a     3.81447
_cell_length_b     5.68854
_cell_length_c     6.71462
_cell_angle_alpha  115.06167
_cell_angle_beta   73.50835
_cell_angle_gamma  90.00000
_cell_volume       125.33380
_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 0.42590 0.13994 0.27987 1.00000
  Tb1 Tb 0.65047 0.41041 0.82082 1.00000
  Ho1 Ho 0.18921 0.87205 0.74410 1.00000
  Sc1 Sc 0.92033 0.64226 0.28453 1.00000
Get direct link