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Lu2Cd

Alexandria ALEX

Alex-ID: agm091836714 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Lu2Cd
Alex-ID
agm091836714
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
157.41
ų
Cell a
5.1967
Å
Cell b
5.1967
Å
Cell c
6.7305
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu2Cd
Lu
4.00 · 66.7%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.1789
eV/atom
Corrected total energy
-21.0048
eV
Raw total energy
-21.0048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
4.2603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1665_spg1

Decomposition

LuCd Lu

Computed at

2025-04-16 00:07:43

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: agm091836714).

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 agm091836714
data_agm091836714
_cell_length_a     5.19673
_cell_length_b     5.19673
_cell_length_c     6.73049
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       157.41213
_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 0.00000 0.00000 0.00000 1.00000
  Lu2 Lu 0.00000 0.00000 0.50000 1.00000
  Lu3 Lu 0.33333 0.66667 0.75000 1.00000
  Lu4 Lu 0.66667 0.33333 0.25000 1.00000
  Cd1 Cd 0.33333 0.66667 0.25000 1.00000
  Cd2 Cd 0.66667 0.33333 0.75000 1.00000
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