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La6CeNd

Alexandria ALEX

Alex-ID: agm005778637 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La6CeNd
Alex-ID
agm005778637
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.80
ų
Cell a
6.9948
Å
Cell b
6.5994
Å
Cell c
7.0204
Å
α angle
90.88
°
β angle
60.11
°
γ angle
91.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6CeNd
La
6.00 · 75.0%
Ce
1.00 · 12.5%
Nd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1531
eV/atom
Formation energy
0.1488
eV/atom
Corrected total energy
-39.0802
eV
Raw total energy
-39.0802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.4001
Total magnetisation
-0.7939
μB

Additional Information

Prototype ID

ABC6_253_spg12

Decomposition

La9Nd La5Nd Ce

Computed at

2023-07-25 00:21:00.994296

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: agm005778637).

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 agm005778637
data_agm005778637
_cell_length_a     6.99481
_cell_length_b     6.59940
_cell_length_c     7.02037
_cell_angle_alpha  90.87541
_cell_angle_beta   60.10804
_cell_angle_gamma  91.94232
_cell_volume       280.79660
_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 0.09987 0.75370 0.44739 1.00000
  La2 La 0.54616 0.75348 0.55429 1.00000
  La3 La 0.45384 0.24652 0.44571 1.00000
  La4 La 0.90013 0.24630 0.55261 1.00000
  La5 La 0.54972 0.73043 0.00073 1.00000
  La6 La 0.45028 0.26957 0.99927 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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