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La3(SmHo)4

Alexandria ALEX

Alex-ID: agm005697482 · Space group: Immm (#71)

Basic Information

Formula
La3(SmHo)4
Alex-ID
agm005697482
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
381.71
ų
Cell a
3.6330
Å
Cell b
12.1803
Å
Cell c
12.1803
Å
α angle
45.86
°
β angle
81.42
°
γ angle
81.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(SmHo)4
La
3.00 · 27.3%
Sm
4.00 · 36.4%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1460
eV/atom
Formation energy
0.1399
eV/atom
Corrected total energy
-50.4515
eV
Raw total energy
-50.4515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

La3Sm5 Sm2Ho7 LaHo2

Computed at

2023-06-29 21:52:05.588174

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: agm005697482).

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 agm005697482
data_agm005697482
_cell_length_a     3.63300
_cell_length_b     12.18034
_cell_length_c     12.18035
_cell_angle_alpha  45.86106
_cell_angle_beta   81.42327
_cell_angle_gamma  81.42327
_cell_volume       381.70638
_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 0.89060 0.10940 0.10940 1.00000
  La2 La 0.10940 0.89060 0.89060 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.64764 0.17340 0.53131 1.00000
  Sm2 Sm 0.35236 0.46869 0.82660 1.00000
  Sm3 Sm 0.35236 0.82660 0.46869 1.00000
  Sm4 Sm 0.64764 0.53131 0.17340 1.00000
  Ho1 Ho 0.74221 0.75779 0.75779 1.00000
  Ho2 Ho 0.25779 0.24221 0.24221 1.00000
  Ho3 Ho 0.50000 0.81774 0.18226 1.00000
  Ho4 Ho 0.50000 0.18226 0.81774 1.00000
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