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La(SmHo2)2

Alexandria ALEX

Alex-ID: agm043559944 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
La(SmHo2)2
Alex-ID
agm043559944
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
231.83
ų
Cell a
20.1266
Å
Cell b
20.1266
Å
Cell c
20.1266
Å
α angle
10.43
°
β angle
10.43
°
γ angle
10.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(SmHo2)2
La
1.00 · 14.3%
Sm
2.00 · 28.6%
Ho
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
0.0466
eV/atom
Corrected total energy
-32.3621
eV
Raw total energy
-32.3621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
13.9050
Total magnetisation
1.0649
μB

Additional Information

Prototype ID

AB2C4_430_spg160

Decomposition

La3Sm5 Sm2Ho7 LaHo2

Computed at

2025-05-19 22:33:00

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: agm043559944).

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 agm043559944
data_agm043559944
_cell_length_a     20.12657
_cell_length_b     20.12657
_cell_length_c     20.12657
_cell_angle_alpha  10.42529
_cell_angle_beta   10.42529
_cell_angle_gamma  10.42529
_cell_volume       231.82997
_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 0.04793 0.04793 0.04793 1.00000
  Sm1 Sm 0.23843 0.23843 0.23843 1.00000
  Sm2 Sm 0.14403 0.14403 0.14403 1.00000
  Ho1 Ho 0.43038 0.43038 0.43038 1.00000
  Ho2 Ho 0.52463 0.52463 0.52463 1.00000
  Ho3 Ho 0.33174 0.33174 0.33174 1.00000
  Ho4 Ho 0.95282 0.95282 0.95282 1.00000
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