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La3SmHo7

Alexandria ALEX

Alex-ID: agm005976014 · Space group: P2/m (#10)

Basic Information

Formula
La3SmHo7
Alex-ID
agm005976014
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
370.64
ų
Cell a
8.9428
Å
Cell b
10.1905
Å
Cell c
5.5509
Å
α angle
90.01
°
β angle
128.31
°
γ angle
106.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3SmHo7
La
3.00 · 27.3%
Sm
1.00 · 9.1%
Ho
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
0.1535
eV/atom
Corrected total energy
-49.8668
eV
Raw total energy
-49.8668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_250_spg10

Decomposition

La3Sm5 Sm2Ho7 LaHo2

Computed at

2023-08-12 00:43:17.679628

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: agm005976014).

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 agm005976014
data_agm005976014
_cell_length_a     8.94278
_cell_length_b     10.19055
_cell_length_c     5.55089
_cell_angle_alpha  90.01441
_cell_angle_beta   128.31485
_cell_angle_gamma  106.29272
_cell_volume       370.63868
_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 0.21388 0.99754 0.71428 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  La3 La 0.78612 0.00246 0.28572 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.90835 0.82946 0.90848 1.00000
  Ho2 Ho 0.81285 0.63619 0.31298 1.00000
  Ho3 Ho 0.64445 0.28914 0.14450 1.00000
  Ho4 Ho 0.35555 0.71086 0.85550 1.00000
  Ho5 Ho 0.50000 0.00000 0.50000 1.00000
  Ho6 Ho 0.18715 0.36381 0.68702 1.00000
  Ho7 Ho 0.09165 0.17054 0.09152 1.00000
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