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La3Cd2Ag7

Alexandria ALEX

Alex-ID: agm101157553 · Space group: R-3m (#166)

Basic Information

Formula
La3Cd2Ag7
Alex-ID
agm101157553
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
278.57
ų
Cell a
9.9289
Å
Cell b
9.9289
Å
Cell c
9.9289
Å
α angle
34.39
°
β angle
34.39
°
γ angle
34.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Cd2Ag7
La
3.00 · 25.0%
Cd
2.00 · 16.7%
Ag
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.2051
eV/atom
Corrected total energy
-39.0496
eV
Raw total energy
-39.0496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

LaCdAg2 LaAg3

Computed at

2025-05-15 09:08:24

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: agm101157553).

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 agm101157553
data_agm101157553
_cell_length_a     9.92889
_cell_length_b     9.92889
_cell_length_c     9.92889
_cell_angle_alpha  34.39274
_cell_angle_beta   34.39274
_cell_angle_gamma  34.39274
_cell_volume       278.56994
_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
  La2 La 0.85482 0.85482 0.85482 1.00000
  La3 La 0.14518 0.14518 0.14518 1.00000
  Cd1 Cd 0.66742 0.66742 0.66742 1.00000
  Cd2 Cd 0.33258 0.33258 0.33258 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.41542 0.41542 0.91690 1.00000
  Ag3 Ag 0.91690 0.41542 0.41542 1.00000
  Ag4 Ag 0.41542 0.91690 0.41542 1.00000
  Ag5 Ag 0.58458 0.58458 0.08310 1.00000
  Ag6 Ag 0.58458 0.08310 0.58458 1.00000
  Ag7 Ag 0.08310 0.58458 0.58458 1.00000
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