Lu14(InCo)3

Alexandria ALEX

Alex-ID: agm005231697 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula

Lu14(InCo)3

Alex-ID

agm005231697

Elements

Sites

Space group

P4_2/nmc (#137)

Crystal system

tetragonal

Volume

1,982.51

Å³

Cell a

9.3305

Cell b

9.3305

Cell c

22.7722

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Lu14(InCo)3

56.00 · 70.0%

12.00 · 15.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.3155

eV/atom

Corrected total energy

-397.1341

Raw total energy

-397.1341

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

51.8481

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B3C14_2_spg137

Decomposition

Lu14(InCo)3

Computed at

2023-02-24 11:07:48.262276

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: agm005231697).

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 agm005231697
data_agm005231697
_cell_length_a     9.33051
_cell_length_b     9.33051
_cell_length_c     22.77218
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1982.51002
_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 0.31579 0.81604 0.35523 1.00000
  Lu2 Lu 0.31604 0.81579 0.85523 1.00000
  Lu3 Lu 0.30933 0.69067 0.50000 1.00000
  Lu4 Lu 0.18421 0.68396 0.14477 1.00000
  Lu5 Lu 0.18396 0.68421 0.64477 1.00000
  Lu6 Lu 0.31604 0.18421 0.85523 1.00000
  Lu7 Lu 0.50000 0.50000 0.60449 1.00000
  Lu8 Lu 0.50000 0.30930 0.73426 1.00000
  Lu9 Lu 0.80933 0.80933 0.00000 1.00000
  Lu10 Lu 0.80933 0.19067 0.00000 1.00000
  Lu11 Lu 0.68396 0.81579 0.85523 1.00000
  Lu12 Lu 0.81604 0.68421 0.64477 1.00000
  Lu13 Lu 0.19070 0.00000 0.23426 1.00000
  Lu14 Lu 0.00000 0.31160 0.27941 1.00000
  Lu15 Lu 0.00000 0.50000 0.53615 1.00000
  Lu16 Lu 0.19067 0.19067 0.00000 1.00000
  Lu17 Lu 0.00000 0.50000 0.03615 1.00000
  Lu18 Lu 0.19067 0.80933 0.00000 1.00000
  Lu19 Lu 0.00000 0.80930 0.76574 1.00000
  Lu20 Lu 0.00000 0.00000 0.10449 1.00000
  Lu21 Lu 0.18421 0.31604 0.14477 1.00000
  Lu22 Lu 0.00000 0.19070 0.76574 1.00000
  Lu23 Lu 0.68421 0.81604 0.35523 1.00000
  Lu24 Lu 0.69787 0.50000 0.94668 1.00000
  Lu25 Lu 0.81579 0.31604 0.14477 1.00000
  Lu26 Lu 0.18396 0.31579 0.64477 1.00000
  Lu27 Lu 0.68396 0.18421 0.85523 1.00000
  Lu28 Lu 0.31579 0.18396 0.35523 1.00000
  Lu29 Lu 0.30933 0.30933 0.50000 1.00000
  Lu30 Lu 0.68840 0.00000 0.72059 1.00000
  Lu31 Lu 0.81604 0.31579 0.64477 1.00000
  Lu32 Lu 0.69070 0.50000 0.26574 1.00000
  Lu33 Lu 0.50000 0.18840 0.22059 1.00000
  Lu34 Lu 0.30213 0.50000 0.94668 1.00000
  Lu35 Lu 0.18840 0.50000 0.77941 1.00000
  Lu36 Lu 0.00000 0.68840 0.27941 1.00000
  Lu37 Lu 0.50000 0.00000 0.46385 1.00000
  Lu38 Lu 0.69067 0.30933 0.50000 1.00000
  Lu39 Lu 0.00000 0.80213 0.44668 1.00000
  Lu40 Lu 0.19787 0.00000 0.55332 1.00000
  Lu41 Lu 0.50000 0.69787 0.05332 1.00000
  Lu42 Lu 0.50000 0.81160 0.22059 1.00000
  Lu43 Lu 0.00000 0.19787 0.44668 1.00000
  Lu44 Lu 0.00000 0.00000 0.89551 1.00000
  Lu45 Lu 0.50000 0.69070 0.73426 1.00000
  Lu46 Lu 0.80213 0.00000 0.55332 1.00000
  Lu47 Lu 0.50000 0.50000 0.39551 1.00000
  Lu48 Lu 0.81160 0.50000 0.77941 1.00000
  Lu49 Lu 0.50000 0.30213 0.05332 1.00000
  Lu50 Lu 0.68421 0.18396 0.35523 1.00000
  Lu51 Lu 0.30930 0.50000 0.26574 1.00000
  Lu52 Lu 0.80930 0.00000 0.23426 1.00000
  Lu53 Lu 0.69067 0.69067 0.50000 1.00000
  Lu54 Lu 0.50000 0.00000 0.96385 1.00000
  Lu55 Lu 0.31160 0.00000 0.72059 1.00000
  Lu56 Lu 0.81579 0.68396 0.14477 1.00000
  In1 In 0.00000 0.00000 0.65702 1.00000
  In2 In 0.50000 0.50000 0.84298 1.00000
  In3 In 0.50000 0.50000 0.15702 1.00000
  In4 In 0.50000 0.84023 0.60532 1.00000
  In5 In 0.15977 0.50000 0.39468 1.00000
  In6 In 0.65977 0.00000 0.10532 1.00000
  In7 In 0.00000 0.00000 0.34298 1.00000
  In8 In 0.34023 0.00000 0.10532 1.00000
  In9 In 0.50000 0.15977 0.60532 1.00000
  In10 In 0.00000 0.34023 0.89468 1.00000
  In11 In 0.84023 0.50000 0.39468 1.00000
  In12 In 0.00000 0.65977 0.89468 1.00000
  Co1 Co 0.00000 0.21934 0.56133 1.00000
  Co2 Co 0.50000 0.00000 0.80303 1.00000
  Co3 Co 0.28066 0.50000 0.06133 1.00000
  Co4 Co 0.50000 0.28066 0.93867 1.00000
  Co5 Co 0.00000 0.78066 0.56133 1.00000
  Co6 Co 0.71934 0.50000 0.06133 1.00000
  Co7 Co 0.50000 0.00000 0.30303 1.00000
  Co8 Co 0.50000 0.71934 0.93867 1.00000
  Co9 Co 0.78066 0.00000 0.43867 1.00000
  Co10 Co 0.00000 0.50000 0.19697 1.00000
  Co11 Co 0.21934 0.00000 0.43867 1.00000
  Co12 Co 0.00000 0.50000 0.69697 1.00000

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