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La2Nd2Sm2Ho

Alexandria ALEX

Alex-ID: agm011665833 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Nd2Sm2Ho
Alex-ID
agm011665833
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.02
ų
Cell a
8.8262
Å
Cell b
8.8262
Å
Cell c
9.0341
Å
α angle
61.55
°
β angle
61.55
°
γ angle
23.49
°

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
0.0509
eV/atom
Formation energy
0.0445
eV/atom
Corrected total energy
-33.1135
eV
Raw total energy
-33.1135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6437
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_489_spg2

Decomposition

Nd3SmHo4 Nd(SmHo3)2 La3Nd5 La3NdSm4

Computed at

2024-04-22 14:53:31.077066

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: agm011665833).

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 agm011665833
data_agm011665833
_cell_length_a     8.82624
_cell_length_b     8.82624
_cell_length_c     9.03405
_cell_angle_alpha  61.54902
_cell_angle_beta   61.54902
_cell_angle_gamma  23.48552
_cell_volume       245.02438
_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 0.36094 0.36094 0.34366 1.00000
  La2 La 0.63906 0.63906 0.65634 1.00000
  Nd1 Nd 0.29558 0.29558 0.79126 1.00000
  Nd2 Nd 0.70442 0.70442 0.20874 1.00000
  Sm1 Sm 0.92951 0.92951 0.92710 1.00000
  Sm2 Sm 0.07049 0.07049 0.07290 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
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