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La2Nd2Sm2Ho

Alexandria ALEX

Alex-ID: agm023768614 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd2Sm2Ho
Alex-ID
agm023768614
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.42
ų
Cell a
6.3517
Å
Cell b
6.3517
Å
Cell c
8.1573
Å
α angle
82.56
°
β angle
97.44
°
γ angle
131.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2Sm2Ho
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Ho
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-33.2636
eV
Raw total energy
-33.2636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

Nd3SmHo4 Nd(SmHo3)2 La3Nd5 La3NdSm4

Computed at

2025-05-02 13:58:47

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: agm023768614).

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 agm023768614
data_agm023768614
_cell_length_a     6.35167
_cell_length_b     6.35167
_cell_length_c     8.15734
_cell_angle_alpha  82.55592
_cell_angle_beta   97.44408
_cell_angle_gamma  131.64941
_cell_volume       243.41748
_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 0.85704 0.14296 0.57460 1.00000
  La2 La 0.14296 0.85704 0.42540 1.00000
  Nd1 Nd 0.42964 0.57036 0.28191 1.00000
  Nd2 Nd 0.57036 0.42964 0.71809 1.00000
  Sm1 Sm 0.28452 0.71548 0.86121 1.00000
  Sm2 Sm 0.71548 0.28452 0.13879 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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