La3(Cu2Si3)2

Alexandria ALEX

Alex-ID: agm008294531 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

La3(Cu2Si3)2

Alex-ID

agm008294531

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

476.87

Å³

Cell a

4.1784

Cell b

8.4612

Cell c

13.6980

α angle

100.03

β angle

89.98

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La3(Cu2Si3)2

6.00 · 23.1%

8.00 · 30.8%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0961

eV/atom

Formation energy

-0.5012

eV/atom

Corrected total energy

-140.9519

Raw total energy

-140.9519

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0009

DOS at Fermi level

7.4338

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C6_14_spg11

Decomposition

LaCuSi2 La(CuSi)2

Computed at

2024-06-05 20:50:38.489440

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: agm008294531).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008294531
data_agm008294531
_cell_length_a     4.17841
_cell_length_b     8.46116
_cell_length_c     13.69797
_cell_angle_alpha  100.03369
_cell_angle_beta   89.97884
_cell_angle_gamma  90.00215
_cell_volume       476.87329
_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 0.74989 0.27611 0.44504 1.00000
  La2 La 0.74987 0.41828 0.17219 1.00000
  La3 La 0.25011 0.72389 0.55496 1.00000
  La4 La 0.25013 0.58172 0.82781 1.00000
  La5 La 0.25038 0.06679 0.80888 1.00000
  La6 La 0.74962 0.93321 0.19112 1.00000
  Cu1 Cu 0.24950 0.64510 0.09204 1.00000
  Cu2 Cu 0.74997 0.01513 0.62823 1.00000
  Cu3 Cu 0.24963 0.14095 0.09258 1.00000
  Cu4 Cu 0.25003 0.98487 0.37177 1.00000
  Cu5 Cu 0.75050 0.35490 0.90796 1.00000
  Cu6 Cu 0.75037 0.85905 0.90742 1.00000
  Cu7 Cu 0.25055 0.47819 0.35242 1.00000
  Cu8 Cu 0.74945 0.52181 0.64758 1.00000
  Si1 Si 0.24956 0.37824 0.61992 1.00000
  Si2 Si 0.25027 0.87094 0.00270 1.00000
  Si3 Si 0.24998 0.08506 0.55887 1.00000
  Si4 Si 0.75151 0.29394 0.72476 1.00000
  Si5 Si 0.24849 0.70606 0.27524 1.00000
  Si6 Si 0.24987 0.20645 0.27278 1.00000
  Si7 Si 0.74973 0.12906 0.99730 1.00000
  Si8 Si 0.75013 0.79355 0.72722 1.00000
  Si9 Si 0.74955 0.63960 0.00199 1.00000
  Si10 Si 0.75002 0.91494 0.44113 1.00000
  Si11 Si 0.25045 0.36040 0.99801 1.00000
  Si12 Si 0.75044 0.62176 0.38008 1.00000

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