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La4NdAg2

Alexandria ALEX

Alex-ID: agm017646588 · Space group: C2/m (#12)

Basic Information

Formula
La4NdAg2
Alex-ID
agm017646588
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.64
ų
Cell a
6.8582
Å
Cell b
6.8582
Å
Cell c
9.7282
Å
α angle
65.92
°
β angle
114.08
°
γ angle
146.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4NdAg2
La
4.00 · 57.1%
Nd
1.00 · 14.3%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.1226
eV/atom
Corrected total energy
-31.0428
eV
Raw total energy
-31.0428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_319_spg71

Decomposition

La2Nd LaAg

Computed at

2025-04-17 13:51:51

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: agm017646588).

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 agm017646588
data_agm017646588
_cell_length_a     6.85817
_cell_length_b     6.85817
_cell_length_c     9.72816
_cell_angle_alpha  65.91896
_cell_angle_beta   114.08104
_cell_angle_gamma  146.80910
_cell_volume       226.64479
_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 0.11082 0.88918 0.94700 1.00000
  La2 La 0.88918 0.11082 0.05300 1.00000
  La3 La 0.34733 0.65267 0.68154 1.00000
  La4 La 0.65267 0.34733 0.31846 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.66600 0.33400 0.72600 1.00000
  Ag2 Ag 0.33400 0.66600 0.27400 1.00000
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