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LaHo3Sc2

Alexandria ALEX

Alex-ID: agm003408356 · Space group: C2/m (#12)

Basic Information

Formula
LaHo3Sc2
Alex-ID
agm003408356
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.62
ų
Cell a
3.4019
Å
Cell b
9.9147
Å
Cell c
11.4665
Å
α angle
107.86
°
β angle
98.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHo3Sc2
La
2.00 · 16.7%
Ho
6.00 · 50.0%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
0.1522
eV/atom
Corrected total energy
-60.8262
eV
Raw total energy
-60.8262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
19.0269
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_878_spg12

Decomposition

LaHo2 Ho Sc

Computed at

2022-02-14 07:12:14.435160

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: agm003408356).

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 agm003408356
data_agm003408356
_cell_length_a     3.40190
_cell_length_b     9.91467
_cell_length_c     11.46649
_cell_angle_alpha  107.85807
_cell_angle_beta   98.53079
_cell_angle_gamma  90.00000
_cell_volume       363.61786
_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 0.31757 0.95221 0.63515 1.00000
  La2 La 0.68243 0.04779 0.36485 1.00000
  Ho1 Ho 0.30385 0.29411 0.60770 1.00000
  Ho2 Ho 0.06632 0.76681 0.13264 1.00000
  Ho3 Ho 0.43996 0.56249 0.87991 1.00000
  Ho4 Ho 0.69615 0.70589 0.39230 1.00000
  Ho5 Ho 0.56004 0.43751 0.12009 1.00000
  Ho6 Ho 0.93368 0.23319 0.86736 1.00000
  Sc1 Sc 0.30825 0.62456 0.61649 1.00000
  Sc2 Sc 0.69175 0.37544 0.38351 1.00000
  Sc3 Sc 0.93150 0.85694 0.86299 1.00000
  Sc4 Sc 0.06850 0.14306 0.13701 1.00000
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