La4Nd(SiOs)10

Alexandria ALEX

Alex-ID: agm021002260 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula

La4Nd(SiOs)10

Alex-ID

agm021002260

Elements

Sites

Space group

I4/mmm (#139)

Crystal system

tetragonal

Volume

446.16

Å³

Cell a

25.3231

Cell b

25.3231

Cell c

25.3231

α angle

170.46

β angle

170.46

γ angle

13.51

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La4Nd(SiOs)10

4.00 · 16.0%

1.00 · 4.0%

10.00 · 40.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.7041

eV/atom

Corrected total energy

-208.6119

Raw total energy

-208.6119

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

14.8635

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

La4Nd(SiOs)10

Computed at

2025-02-28 14:59:58.625395

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: agm021002260).

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 agm021002260
data_agm021002260
_cell_length_a     25.32310
_cell_length_b     25.32310
_cell_length_c     25.32310
_cell_angle_alpha  170.45867
_cell_angle_beta   170.45867
_cell_angle_gamma  13.50916
_cell_volume       446.16401
_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 0.59933 0.59933 0.00000 1.00000
  La2 La 0.19980 0.19980 0.00000 1.00000
  La3 La 0.80020 0.80020 0.00000 1.00000
  La4 La 0.40067 0.40067 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.52595 0.52595 0.00000 1.00000
  Si2 Si 0.12625 0.12625 0.00000 1.00000
  Si3 Si 0.72668 0.72668 0.00000 1.00000
  Si4 Si 0.32707 0.32707 0.00000 1.00000
  Si5 Si 0.92733 0.92733 0.00000 1.00000
  Si6 Si 0.07267 0.07267 0.00000 1.00000
  Si7 Si 0.67293 0.67293 0.00000 1.00000
  Si8 Si 0.27332 0.27332 0.00000 1.00000
  Si9 Si 0.87375 0.87375 0.00000 1.00000
  Si10 Si 0.47405 0.47405 0.00000 1.00000
  Os1 Os 0.54925 0.04925 0.50000 1.00000
  Os2 Os 0.14963 0.64963 0.50000 1.00000
  Os3 Os 0.75000 0.25000 0.50000 1.00000
  Os4 Os 0.35037 0.85037 0.50000 1.00000
  Os5 Os 0.95075 0.45075 0.50000 1.00000
  Os6 Os 0.04925 0.54925 0.50000 1.00000
  Os7 Os 0.64963 0.14963 0.50000 1.00000
  Os8 Os 0.25000 0.75000 0.50000 1.00000
  Os9 Os 0.85037 0.35037 0.50000 1.00000
  Os10 Os 0.45075 0.95075 0.50000 1.00000

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