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Lu3Cd2Ag

Alexandria ALEX

Alex-ID: agm078780452 · Space group: P-3m1 (#164)

Basic Information

Formula
Lu3Cd2Ag
Alex-ID
agm078780452
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
143.88
ų
Cell a
5.1388
Å
Cell b
5.1388
Å
Cell c
6.2915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Cd2Ag
Lu
3.00 · 50.0%
Cd
2.00 · 33.3%
Ag
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.3059
eV/atom
Corrected total energy
-20.0967
eV
Raw total energy
-20.0967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.2836
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C3_1956_spg2

Decomposition

LuCd LuAg

Computed at

2025-04-13 20:55:28

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: agm078780452).

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 agm078780452
data_agm078780452
_cell_length_a     5.13875
_cell_length_b     5.13875
_cell_length_c     6.29145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       143.87894
_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
  Lu1 Lu 0.33333 0.66667 0.65756 1.00000
  Lu2 Lu 0.66667 0.33333 0.34244 1.00000
  Lu3 Lu 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.33333 0.66667 0.15952 1.00000
  Cd2 Cd 0.66667 0.33333 0.84048 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
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