La11Nd4

Alexandria ALEX

Alex-ID: agm016017985 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

La11Nd4

Alex-ID

agm016017985

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

1,089.74

Å³

Cell a

13.3539

Cell b

13.3539

Cell c

15.7953

α angle

90.00

β angle

90.00

γ angle

157.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La11Nd4

22.00 · 73.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0216

eV/atom

Formation energy

0.0150

eV/atom

Corrected total energy

-146.1321

Raw total energy

-146.1321

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

59.8419

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A4B11_143_spg63

Decomposition

La2Nd La5Nd

Computed at

2025-03-05 06:07:34

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: agm016017985).

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 agm016017985
data_agm016017985
_cell_length_a     13.35389
_cell_length_b     13.35389
_cell_length_c     15.79528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.23935
_cell_volume       1089.73668
_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 0.75055 0.24945 0.91633 1.00000
  La2 La 0.04956 0.95044 0.08377 1.00000
  La3 La 0.75055 0.24945 0.58367 1.00000
  La4 La 0.24945 0.75055 0.08367 1.00000
  La5 La 0.14950 0.85050 0.58362 1.00000
  La6 La 0.85050 0.14950 0.08362 1.00000
  La7 La 0.04932 0.95068 0.75000 1.00000
  La8 La 0.95068 0.04932 0.25000 1.00000
  La9 La 0.44987 0.55013 0.75000 1.00000
  La10 La 0.55013 0.44987 0.25000 1.00000
  La11 La 0.95044 0.04956 0.58377 1.00000
  La12 La 0.24945 0.75055 0.41633 1.00000
  La13 La 0.04956 0.95044 0.41623 1.00000
  La14 La 0.95044 0.04956 0.91623 1.00000
  La15 La 0.34881 0.65119 0.25000 1.00000
  La16 La 0.65119 0.34881 0.75000 1.00000
  La17 La 0.75145 0.24855 0.25000 1.00000
  La18 La 0.24855 0.75145 0.75000 1.00000
  La19 La 0.14907 0.85093 0.25000 1.00000
  La20 La 0.85093 0.14907 0.75000 1.00000
  La21 La 0.14950 0.85050 0.91638 1.00000
  La22 La 0.85050 0.14950 0.41638 1.00000
  Nd1 Nd 0.54992 0.45008 0.91741 1.00000
  Nd2 Nd 0.45008 0.54992 0.41741 1.00000
  Nd3 Nd 0.34977 0.65023 0.91723 1.00000
  Nd4 Nd 0.65023 0.34977 0.41723 1.00000
  Nd5 Nd 0.65023 0.34977 0.08277 1.00000
  Nd6 Nd 0.34977 0.65023 0.58277 1.00000
  Nd7 Nd 0.45008 0.54992 0.08259 1.00000
  Nd8 Nd 0.54992 0.45008 0.58259 1.00000

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