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LaNd2SmHo5

Alexandria ALEX

Alex-ID: agm005164440 · Space group: I4/mcm (#140)

Basic Information

Formula
LaNd2SmHo5
Alex-ID
agm005164440
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
598.23
ų
Cell a
8.7482
Å
Cell b
8.7482
Å
Cell c
9.9684
Å
α angle
116.03
°
β angle
116.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2SmHo5
La
2.00 · 11.1%
Nd
4.00 · 22.2%
Sm
2.00 · 11.1%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2564
eV/atom
Formation energy
0.2507
eV/atom
Corrected total energy
-79.6635
eV
Raw total energy
-79.6635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Nd(SmHo3)2 La3Nd5 LaHo2 Nd2SmHo6

Computed at

2023-01-08 05:18:52.135743

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: agm005164440).

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 agm005164440
data_agm005164440
_cell_length_a     8.74818
_cell_length_b     8.74818
_cell_length_c     9.96839
_cell_angle_alpha  116.02710
_cell_angle_beta   116.02710
_cell_angle_gamma  90.00000
_cell_volume       598.23071
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.11752 0.38248 0.00000 1.00000
  Nd2 Nd 0.61752 0.11752 0.00000 1.00000
  Nd3 Nd 0.38248 0.88248 1.00000 1.00000
  Nd4 Nd 0.88248 0.61752 0.00000 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Ho1 Ho 0.92761 0.42761 0.27289 1.00000
  Ho2 Ho 0.65471 0.15471 0.72711 1.00000
  Ho3 Ho 0.07239 0.57239 0.72711 1.00000
  Ho4 Ho 0.15471 0.07239 0.72711 1.00000
  Ho5 Ho 0.57239 0.65471 0.72711 1.00000
  Ho6 Ho 0.84529 0.92761 0.27289 1.00000
  Ho7 Ho 0.42761 0.34529 0.27289 1.00000
  Ho8 Ho 0.34529 0.84529 0.27289 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
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