Navigation

HEAS Data Platform · Materials Science Database

La2Sm3Ho5

Alexandria ALEX

Alex-ID: agm005606771 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La2Sm3Ho5
Alex-ID
agm005606771
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
669.21
ų
Cell a
9.3178
Å
Cell b
9.3171
Å
Cell c
11.2065
Å
α angle
123.92
°
β angle
123.92
°
γ angle
69.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm3Ho5
La
4.00 · 20.0%
Sm
6.00 · 30.0%
Ho
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1897
eV/atom
Formation energy
0.1839
eV/atom
Corrected total energy
-90.1577
eV
Raw total energy
-90.1577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
31.1214
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

La3Sm5 Sm2Ho7 LaHo2

Computed at

2023-06-24 20:52:24.870017

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: agm005606771).

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 agm005606771
data_agm005606771
_cell_length_a     9.31777
_cell_length_b     9.31708
_cell_length_c     11.20651
_cell_angle_alpha  123.92173
_cell_angle_beta   123.92313
_cell_angle_gamma  69.97472
_cell_volume       669.20960
_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 0.76931 0.02745 0.74933 1.00000
  La2 La 0.23069 0.97255 0.25067 1.00000
  La3 La 0.48002 0.72188 0.74933 1.00000
  La4 La 0.51998 0.27812 0.25067 1.00000
  Sm1 Sm 0.22706 0.97706 0.95411 1.00000
  Sm2 Sm 0.77294 0.02294 0.04589 1.00000
  Sm3 Sm 0.72499 0.48476 0.25517 1.00000
  Sm4 Sm 0.27501 0.51524 0.74483 1.00000
  Sm5 Sm 0.03019 0.77042 0.25517 1.00000
  Sm6 Sm 0.96981 0.22958 0.74483 1.00000
  Ho1 Ho 0.27148 0.52148 0.04297 1.00000
  Ho2 Ho 0.72852 0.47852 0.95703 1.00000
  Ho3 Ho 0.02802 0.77802 0.55604 1.00000
  Ho4 Ho 0.52504 0.27504 0.55009 1.00000
  Ho5 Ho 0.97198 0.22198 0.44396 1.00000
  Ho6 Ho 0.47496 0.72496 0.44991 1.00000
  Ho7 Ho 0.87903 0.62142 0.73406 1.00000
  Ho8 Ho 0.12097 0.37858 0.26594 1.00000
  Ho9 Ho 0.35503 0.11264 0.73406 1.00000
  Ho10 Ho 0.64497 0.88736 0.26594 1.00000
Get direct link