La13Cd58

Alexandria ALEX

Alex-ID: agm006236166 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula

La13Cd58

Alex-ID

agm006236166

Elements

Sites

142

Space group

P6_3/mmc (#194)

Crystal system

hexagonal

Volume

3,521.16

Å³

Cell a

16.0960

Cell b

16.0960

Cell c

15.6936

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La13Cd58

26.00 · 18.3%

116.00 · 81.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.2845

eV/atom

Corrected total energy

-275.6439

Raw total energy

-275.6439

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

43.4758

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A13B58_0_spg194

Decomposition

La13Cd58

Computed at

2024-11-10 08:13:32

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: agm006236166).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006236166
data_agm006236166
_cell_length_a     16.09595
_cell_length_b     16.09595
_cell_length_c     15.69356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       3521.15755
_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 0.41080 0.20540 0.55235 1.00000
  La2 La 0.87219 0.74437 0.25000 1.00000
  La3 La 0.20540 0.41080 0.05235 1.00000
  La4 La 0.08585 0.54292 0.75000 1.00000
  La5 La 0.79460 0.58920 0.94765 1.00000
  La6 La 0.79460 0.20540 0.55235 1.00000
  La7 La 0.91415 0.45708 0.25000 1.00000
  La8 La 0.79460 0.20540 0.94765 1.00000
  La9 La 0.79460 0.58920 0.55235 1.00000
  La10 La 0.45708 0.91415 0.75000 1.00000
  La11 La 0.12781 0.87219 0.75000 1.00000
  La12 La 0.87219 0.12781 0.25000 1.00000
  La13 La 0.58920 0.79460 0.05235 1.00000
  La14 La 0.58920 0.79460 0.44765 1.00000
  La15 La 0.20540 0.79460 0.44765 1.00000
  La16 La 0.00000 0.00000 0.00000 1.00000
  La17 La 0.45708 0.54292 0.75000 1.00000
  La18 La 0.54292 0.08585 0.25000 1.00000
  La19 La 0.12781 0.25563 0.75000 1.00000
  La20 La 0.74437 0.87219 0.75000 1.00000
  La21 La 0.20540 0.41080 0.44765 1.00000
  La22 La 0.41080 0.20540 0.94765 1.00000
  La23 La 0.00000 0.00000 0.50000 1.00000
  La24 La 0.25563 0.12781 0.25000 1.00000
  La25 La 0.20540 0.79460 0.05235 1.00000
  La26 La 0.54292 0.45708 0.25000 1.00000
  Cd1 Cd 0.90688 0.09312 0.65579 1.00000
  Cd2 Cd 1.00000 0.19981 0.00000 1.00000
  Cd3 Cd 0.63457 0.96410 0.60261 1.00000
  Cd4 Cd 0.36543 0.32953 0.39739 1.00000
  Cd5 Cd 0.67047 0.63457 0.10261 1.00000
  Cd6 Cd 0.60072 0.39928 0.05165 1.00000
  Cd7 Cd 0.63457 0.67047 0.89739 1.00000
  Cd8 Cd 0.96410 0.63457 0.10261 1.00000
  Cd9 Cd 0.20144 0.60072 0.94835 1.00000
  Cd10 Cd 0.09312 0.90688 0.34421 1.00000
  Cd11 Cd 0.56191 0.12383 0.64513 1.00000
  Cd12 Cd 0.81375 0.90688 0.34421 1.00000
  Cd13 Cd 0.73247 0.26753 0.75000 1.00000
  Cd14 Cd 0.43809 0.87617 0.35487 1.00000
  Cd15 Cd 0.32953 0.36543 0.89739 1.00000
  Cd16 Cd 0.03590 0.67047 0.89739 1.00000
  Cd17 Cd 0.52963 0.76481 0.84188 1.00000
  Cd18 Cd 0.80019 0.80019 0.00000 1.00000
  Cd19 Cd 0.36543 0.03590 0.39739 1.00000
  Cd20 Cd 1.00000 0.19981 0.50000 1.00000
  Cd21 Cd 0.91829 0.64097 0.75000 1.00000
  Cd22 Cd 0.19981 0.19981 0.50000 1.00000
  Cd23 Cd 0.67047 0.03590 0.10261 1.00000
  Cd24 Cd 0.60072 0.39928 0.44835 1.00000
  Cd25 Cd 0.76481 0.52963 0.34188 1.00000
  Cd26 Cd 0.76481 0.52963 0.15812 1.00000
  Cd27 Cd 0.96410 0.32953 0.10261 1.00000
  Cd28 Cd 0.66667 0.33333 0.59616 1.00000
  Cd29 Cd 0.27732 0.91829 0.25000 1.00000
  Cd30 Cd 0.47037 0.23519 0.34188 1.00000
  Cd31 Cd 0.03590 0.36543 0.60261 1.00000
  Cd32 Cd 0.33333 0.66667 0.75000 1.00000
  Cd33 Cd 0.72268 0.08171 0.75000 1.00000
  Cd34 Cd 0.03590 0.36543 0.89739 1.00000
  Cd35 Cd 0.80019 0.00000 0.50000 1.00000
  Cd36 Cd 0.60072 0.20144 0.44835 1.00000
  Cd37 Cd 0.67047 0.03590 0.39739 1.00000
  Cd38 Cd 0.35903 0.08171 0.75000 1.00000
  Cd39 Cd 0.91829 0.27732 0.75000 1.00000
  Cd40 Cd 0.00000 0.80019 0.00000 1.00000
  Cd41 Cd 0.43809 0.56191 0.14513 1.00000
  Cd42 Cd 0.12383 0.56191 0.35487 1.00000
  Cd43 Cd 0.50000 0.00000 0.50000 1.00000
  Cd44 Cd 0.90688 0.81375 0.84421 1.00000
  Cd45 Cd 0.09312 0.18625 0.15579 1.00000
  Cd46 Cd 0.03590 0.67047 0.60261 1.00000
  Cd47 Cd 0.32953 0.36543 0.60261 1.00000
  Cd48 Cd 0.56191 0.12383 0.85487 1.00000
  Cd49 Cd 0.20144 0.60072 0.55165 1.00000
  Cd50 Cd 0.63457 0.67047 0.60261 1.00000
  Cd51 Cd 0.43809 0.56191 0.35487 1.00000
  Cd52 Cd 0.00000 0.00000 0.25000 1.00000
  Cd53 Cd 0.60072 0.20144 0.05165 1.00000
  Cd54 Cd 0.79856 0.39928 0.44835 1.00000
  Cd55 Cd 0.73247 0.46494 0.75000 1.00000
  Cd56 Cd 0.39928 0.79856 0.94835 1.00000
  Cd57 Cd 0.66667 0.33333 0.90384 1.00000
  Cd58 Cd 0.23519 0.47037 0.84188 1.00000
  Cd59 Cd 0.76481 0.23519 0.15812 1.00000
  Cd60 Cd 0.27732 0.35903 0.25000 1.00000
  Cd61 Cd 0.39928 0.60072 0.55165 1.00000
  Cd62 Cd 0.36543 0.03590 0.10261 1.00000
  Cd63 Cd 0.76481 0.23519 0.34188 1.00000
  Cd64 Cd 0.81375 0.90688 0.15579 1.00000
  Cd65 Cd 0.32953 0.96410 0.89739 1.00000
  Cd66 Cd 0.87617 0.43809 0.85487 1.00000
  Cd67 Cd 0.90688 0.81375 0.65579 1.00000
  Cd68 Cd 0.12383 0.56191 0.14513 1.00000
  Cd69 Cd 0.96410 0.32953 0.39739 1.00000
  Cd70 Cd 0.64097 0.72268 0.25000 1.00000
  Cd71 Cd 0.56191 0.43809 0.85487 1.00000
  Cd72 Cd 0.47037 0.23519 0.15812 1.00000
  Cd73 Cd 0.80019 0.80019 0.50000 1.00000
  Cd74 Cd 0.00000 0.00000 0.75000 1.00000
  Cd75 Cd 0.18625 0.09312 0.65579 1.00000
  Cd76 Cd 0.19981 0.19981 0.00000 1.00000
  Cd77 Cd 0.19981 0.00000 0.50000 1.00000
  Cd78 Cd 0.08171 0.35903 0.25000 1.00000
  Cd79 Cd 0.67047 0.63457 0.39739 1.00000
  Cd80 Cd 0.52963 0.76481 0.65812 1.00000
  Cd81 Cd 0.79856 0.39928 0.05165 1.00000
  Cd82 Cd 0.36543 0.32953 0.10261 1.00000
  Cd83 Cd 0.23519 0.76481 0.84188 1.00000
  Cd84 Cd 0.66667 0.33333 0.25000 1.00000
  Cd85 Cd 0.43809 0.87617 0.14513 1.00000
  Cd86 Cd 0.50000 0.50000 0.00000 1.00000
  Cd87 Cd 0.00000 0.50000 0.50000 1.00000
  Cd88 Cd 0.23519 0.76481 0.65812 1.00000
  Cd89 Cd 0.33333 0.66667 0.40384 1.00000
  Cd90 Cd 0.19981 0.00000 0.00000 1.00000
  Cd91 Cd 0.08171 0.72268 0.25000 1.00000
  Cd92 Cd 0.00000 0.80019 0.50000 1.00000
  Cd93 Cd 0.63457 0.96410 0.89739 1.00000
  Cd94 Cd 0.50000 0.50000 0.50000 1.00000
  Cd95 Cd 0.18625 0.09312 0.84421 1.00000
  Cd96 Cd 0.53506 0.26753 0.75000 1.00000
  Cd97 Cd 0.09312 0.90688 0.15579 1.00000
  Cd98 Cd 0.90688 0.09312 0.84421 1.00000
  Cd99 Cd 0.56191 0.43809 0.64513 1.00000
  Cd100 Cd 0.35903 0.27732 0.75000 1.00000
  Cd101 Cd 0.26753 0.73247 0.25000 1.00000
  Cd102 Cd 0.96410 0.63457 0.39739 1.00000
  Cd103 Cd 0.33333 0.66667 0.09616 1.00000
  Cd104 Cd 0.26753 0.53506 0.25000 1.00000
  Cd105 Cd 0.80019 0.00000 0.00000 1.00000
  Cd106 Cd 0.64097 0.91829 0.25000 1.00000
  Cd107 Cd 0.50000 0.00000 0.00000 1.00000
  Cd108 Cd 0.87617 0.43809 0.64513 1.00000
  Cd109 Cd 0.32953 0.96410 0.60261 1.00000
  Cd110 Cd 0.00000 0.50000 0.00000 1.00000
  Cd111 Cd 0.09312 0.18625 0.34421 1.00000
  Cd112 Cd 0.39928 0.60072 0.94835 1.00000
  Cd113 Cd 0.23519 0.47037 0.65812 1.00000
  Cd114 Cd 0.72268 0.64097 0.75000 1.00000
  Cd115 Cd 0.39928 0.79856 0.55165 1.00000
  Cd116 Cd 0.46494 0.73247 0.25000 1.00000

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