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La2Nd2Sm2Ho

Alexandria ALEX

Alex-ID: agm004555834 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd2Sm2Ho
Alex-ID
agm004555834
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.98
ų
Cell a
5.1896
Å
Cell b
6.3451
Å
Cell c
8.2036
Å
α angle
97.50
°
β angle
90.00
°
γ angle
114.14
°

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
0.0305
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-33.2569
eV
Raw total energy
-33.2569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_140_spg12

Decomposition

Nd3SmHo4 Nd(SmHo3)2 La3Nd5 La3NdSm4

Computed at

2022-06-22 04:54:19.290151

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: agm004555834).

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 agm004555834
data_agm004555834
_cell_length_a     5.18962
_cell_length_b     6.34514
_cell_length_c     8.20363
_cell_angle_alpha  97.50294
_cell_angle_beta   90.00000
_cell_angle_gamma  114.13853
_cell_volume       243.97841
_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 0.14253 0.28507 0.42550 1.00000
  La2 La 0.85747 0.71493 0.57450 1.00000
  Nd1 Nd 0.71499 0.42997 0.13976 1.00000
  Nd2 Nd 0.28501 0.57003 0.86024 1.00000
  Sm1 Sm 0.56994 0.13988 0.71693 1.00000
  Sm2 Sm 0.43006 0.86012 0.28307 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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