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LaSmHoSc

Alexandria ALEX

Alex-ID: agm005188987 · Space group: Cm (#8)

Basic Information

Formula
LaSmHoSc
Alex-ID
agm005188987
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
127.18
ų
Cell a
3.8230
Å
Cell b
5.7235
Å
Cell c
6.7579
Å
α angle
115.05
°
β angle
73.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmHoSc
La
1.00 · 25.0%
Sm
1.00 · 25.0%
Ho
1.00 · 25.0%
Sc
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
0.0904
eV/atom
Corrected total energy
-20.1996
eV
Raw total energy
-20.1996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
6.6750
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABCD_222_spg8

Decomposition

Sm2Ho7 La4SmSc Sc Sm

Computed at

2022-07-10 17:48:24.768390

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: agm005188987).

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 agm005188987
data_agm005188987
_cell_length_a     3.82299
_cell_length_b     5.72354
_cell_length_c     6.75789
_cell_angle_alpha  115.05392
_cell_angle_beta   73.47398
_cell_angle_gamma  90.00000
_cell_volume       127.18173
_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 0.41408 0.13834 0.27667 1.00000
  Sm1 Sm 0.65786 0.41084 0.82168 1.00000
  Ho1 Ho 0.19536 0.87181 0.74362 1.00000
  Sc1 Sc 0.91860 0.64367 0.28734 1.00000
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