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La2Sm3Ho6Er

Alexandria ALEX

Alex-ID: agm017662929 · Space group: P-31m (#162)

Basic Information

Formula
La2Sm3Ho6Er
Alex-ID
agm017662929
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
389.46
ų
Cell a
6.2341
Å
Cell b
6.2341
Å
Cell c
11.5713
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm3Ho6Er
La
2.00 · 16.7%
Sm
3.00 · 25.0%
Ho
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
0.0018
eV/atom
Corrected total energy
-56.0376
eV
Raw total energy
-56.0376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
15.0249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_565_spg2

Decomposition

La3Sm5 Sm3(Ho2Er)2 Sm2Ho7 LaHo2

Computed at

2025-02-07 07:57:28

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: agm017662929).

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 agm017662929
data_agm017662929
_cell_length_a     6.23414
_cell_length_b     6.23414
_cell_length_c     11.57130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       389.46326
_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 0.33333 0.66667 0.00000 1.00000
  La2 La 0.66667 0.33333 0.00000 1.00000
  Sm1 Sm 0.66667 0.33333 0.50000 1.00000
  Sm2 Sm 0.33333 0.66667 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.33188 0.00000 0.25133 1.00000
  Ho2 Ho 0.33188 0.33188 0.74867 1.00000
  Ho3 Ho 0.66812 0.00000 0.74867 1.00000
  Ho4 Ho 0.00000 0.33188 0.25133 1.00000
  Ho5 Ho 0.66812 0.66812 0.25133 1.00000
  Ho6 Ho 0.00000 0.66812 0.74867 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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