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La2Sm4Dy2Ho

Alexandria ALEX

Alex-ID: agm030795502 · Space group: C2/m (#12)

Basic Information

Formula
La2Sm4Dy2Ho
Alex-ID
agm030795502
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.42
ų
Cell a
9.6512
Å
Cell b
9.6512
Å
Cell c
9.6984
Å
α angle
64.93
°
β angle
115.07
°
γ angle
158.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm4Dy2Ho
La
2.00 · 22.2%
Sm
4.00 · 44.4%
Dy
2.00 · 22.2%
Ho
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
0.0049
eV/atom
Corrected total energy
-42.4911
eV
Raw total energy
-42.4911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

Sm4DyHo La3Sm5 SmDy5 LaHo2

Computed at

2025-02-27 10:22:01

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: agm030795502).

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 agm030795502
data_agm030795502
_cell_length_a     9.65120
_cell_length_b     9.65120
_cell_length_c     9.69843
_cell_angle_alpha  64.92634
_cell_angle_beta   115.07366
_cell_angle_gamma  158.13971
_cell_volume       303.41956
_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 0.33466 0.66534 0.00295 1.00000
  La2 La 0.66534 0.33466 0.99705 1.00000
  Sm1 Sm 0.81436 0.18564 0.66512 1.00000
  Sm2 Sm 0.18564 0.81436 0.33488 1.00000
  Sm3 Sm 0.51883 0.48117 0.33477 1.00000
  Sm4 Sm 0.48117 0.51883 0.66523 1.00000
  Dy1 Dy 0.85246 0.14754 0.33569 1.00000
  Dy2 Dy 0.14754 0.85246 0.66431 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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