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LaNd2(SmAg)2

Alexandria ALEX

Alex-ID: agm024446927 · Space group: C2/m (#12)

Basic Information

Formula
LaNd2(SmAg)2
Alex-ID
agm024446927
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.02
ų
Cell a
6.7337
Å
Cell b
6.7337
Å
Cell c
8.8535
Å
α angle
80.73
°
β angle
99.27
°
γ angle
147.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2(SmAg)2
La
1.00 · 14.3%
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.1331
eV/atom
Corrected total energy
-30.5537
eV
Raw total energy
-30.5537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_474_spg5

Decomposition

La3Nd5 Nd SmAg

Computed at

2025-06-07 08:50:16

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: agm024446927).

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 agm024446927
data_agm024446927
_cell_length_a     6.73373
_cell_length_b     6.73373
_cell_length_c     8.85350
_cell_angle_alpha  80.73427
_cell_angle_beta   99.26573
_cell_angle_gamma  147.94947
_cell_volume       210.02357
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.25980 0.74020 0.83278 1.00000
  Nd2 Nd 0.74020 0.25980 0.16722 1.00000
  Sm1 Sm 0.87437 0.12563 0.55155 1.00000
  Sm2 Sm 0.12563 0.87437 0.44845 1.00000
  Ag1 Ag 0.44267 0.55733 0.27478 1.00000
  Ag2 Ag 0.55733 0.44267 0.72522 1.00000
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