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La6CdRh2

Alexandria ALEX

Alex-ID: agm003498293 · Space group: C2/m (#12)

Basic Information

Formula
La6CdRh2
Alex-ID
agm003498293
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.42
ų
Cell a
5.5622
Å
Cell b
6.7995
Å
Cell c
9.7868
Å
α angle
123.88
°
β angle
90.00
°
γ angle
114.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6CdRh2
La
6.00 · 66.7%
Cd
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-0.3710
eV/atom
Corrected total energy
-48.5305
eV
Raw total energy
-48.5305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0614
eV
DOS at Fermi level
8.2962
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

La23Cd4Rh7 La11Cd9Rh4 La15Cd2Rh5

Computed at

2022-03-10 15:45:11.293390

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: agm003498293).

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 agm003498293
data_agm003498293
_cell_length_a     5.56221
_cell_length_b     6.79951
_cell_length_c     9.78676
_cell_angle_alpha  123.87778
_cell_angle_beta   90.00000
_cell_angle_gamma  114.14298
_cell_volume       267.41943
_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 0.98030 0.96060 0.83043 1.00000
  La2 La 0.70336 0.40671 0.10215 1.00000
  La3 La 0.29664 0.59329 0.89785 1.00000
  La4 La 0.63411 0.26821 0.48169 1.00000
  La5 La 0.36589 0.73179 0.51831 1.00000
  La6 La 0.01970 0.03940 0.16957 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.69180 0.38359 0.79799 1.00000
  Rh2 Rh 0.30820 0.61641 0.20201 1.00000
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