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La2SmHo2

Alexandria ALEX

Alex-ID: agm012747375 · Space group: Immm (#71)

Basic Information

Formula
La2SmHo2
Alex-ID
agm012747375
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.82
ų
Cell a
9.6347
Å
Cell b
9.6347
Å
Cell c
9.6347
Å
α angle
158.17
°
β angle
149.24
°
γ angle
38.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SmHo2
La
2.00 · 40.0%
Sm
1.00 · 20.0%
Ho
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
0.0284
eV/atom
Corrected total energy
-23.5932
eV
Raw total energy
-23.5932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_161_spg5

Decomposition

LaSm LaHo2

Computed at

2025-04-16 15:33:29

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: agm012747375).

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 agm012747375
data_agm012747375
_cell_length_a     9.63465
_cell_length_b     9.63465
_cell_length_c     9.63465
_cell_angle_alpha  158.17400
_cell_angle_beta   149.23917
_cell_angle_gamma  38.03570
_cell_volume       169.82473
_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 0.60155 0.10155 0.50000 1.00000
  La2 La 0.39845 0.89845 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.20272 0.70272 0.50000 1.00000
  Ho2 Ho 0.79728 0.29728 0.50000 1.00000
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