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LaNd(MgAg2)2

Alexandria ALEX

Alex-ID: agm034654069 · Space group: R-3m (#166)

Basic Information

Formula
LaNd(MgAg2)2
Alex-ID
agm034654069
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.08
ų
Cell a
8.7283
Å
Cell b
8.7283
Å
Cell c
8.7283
Å
α angle
34.18
°
β angle
34.18
°
γ angle
34.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd(MgAg2)2
La
1.00 · 12.5%
Nd
1.00 · 12.5%
Mg
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.2801
eV/atom
Corrected total energy
-26.5348
eV
Raw total energy
-26.5348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

LaMgAg2 NdMgAg2

Computed at

2024-12-05 10:39:50

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: agm034654069).

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 agm034654069
data_agm034654069
_cell_length_a     8.72834
_cell_length_b     8.72834
_cell_length_c     8.72834
_cell_angle_alpha  34.17520
_cell_angle_beta   34.17520
_cell_angle_gamma  34.17520
_cell_volume       187.08187
_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 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.24919 0.24919 0.24919 1.00000
  Mg2 Mg 0.75081 0.75081 0.75081 1.00000
  Ag1 Ag 0.62668 0.62668 0.62668 1.00000
  Ag2 Ag 0.12917 0.12917 0.12917 1.00000
  Ag3 Ag 0.87083 0.87083 0.87083 1.00000
  Ag4 Ag 0.37332 0.37332 0.37332 1.00000
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