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La4Nd

Alexandria ALEX

Alex-ID: agm017808348 · Space group: C2/c (#15)

Basic Information

Formula
La4Nd
Alex-ID
agm017808348
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
363.17
ų
Cell a
9.8436
Å
Cell b
9.8436
Å
Cell c
6.4513
Å
α angle
83.85
°
β angle
96.15
°
γ angle
37.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Nd
La
8.00 · 80.0%
Nd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
0.0095
eV/atom
Corrected total energy
-48.8691
eV
Raw total energy
-48.8691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_1762_spg15

Decomposition

La2Nd La5Nd

Computed at

2025-02-27 10:31:05

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: agm017808348).

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…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017808348
data_agm017808348
_cell_length_a     9.84357
_cell_length_b     9.84357
_cell_length_c     6.45128
_cell_angle_alpha  83.85267
_cell_angle_beta   96.14733
_cell_angle_gamma  37.97092
_cell_volume       363.16880
_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 0.65009 0.65009 0.25000 1.00000
  La2 La 0.34991 0.34991 0.75000 1.00000
  La3 La 0.44994 0.44994 0.25000 1.00000
  La4 La 0.14993 0.14993 0.75000 1.00000
  La5 La 0.75008 0.75008 0.75000 1.00000
  La6 La 0.24992 0.24992 0.25000 1.00000
  La7 La 0.85007 0.85007 0.25000 1.00000
  La8 La 0.55006 0.55006 0.75000 1.00000
  Nd1 Nd 0.95042 0.95042 0.75000 1.00000
  Nd2 Nd 0.04958 0.04958 0.25000 1.00000
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