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Lu3Zn2Cd7

Alexandria ALEX

Alex-ID: agm101239014 · Space group: R-3m (#166)

Basic Information

Formula
Lu3Zn2Cd7
Alex-ID
agm101239014
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
266.97
ų
Cell a
9.7712
Å
Cell b
9.7712
Å
Cell c
9.7712
Å
α angle
34.50
°
β angle
34.50
°
γ angle
34.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu3Zn2Cd7
Lu
3.00 · 25.0%
Zn
2.00 · 16.7%
Cd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.1181
eV/atom
Corrected total energy
-24.0019
eV
Raw total energy
-24.0019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7500
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

LuCd3 LuZn3

Computed at

2025-05-17 17:06:22

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: agm101239014).

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 agm101239014
data_agm101239014
_cell_length_a     9.77123
_cell_length_b     9.77123
_cell_length_c     9.77123
_cell_angle_alpha  34.49706
_cell_angle_beta   34.49706
_cell_angle_gamma  34.49706
_cell_volume       266.96903
_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 0.85774 0.85774 0.85774 1.00000
  Lu3 Lu 0.14226 0.14226 0.14226 1.00000
  Zn1 Zn 0.66529 0.66529 0.66529 1.00000
  Zn2 Zn 0.33471 0.33471 0.33471 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.41569 0.41569 0.92497 1.00000
  Cd3 Cd 0.92497 0.41569 0.41569 1.00000
  Cd4 Cd 0.41569 0.92497 0.41569 1.00000
  Cd5 Cd 0.58431 0.58431 0.07503 1.00000
  Cd6 Cd 0.58431 0.07503 0.58431 1.00000
  Cd7 Cd 0.07503 0.58431 0.58431 1.00000
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