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La3Ce(NdSb3)2

Alexandria ALEX

Alex-ID: agm034138217 · Space group: C2/m (#12)

Basic Information

Formula
La3Ce(NdSb3)2
Alex-ID
agm034138217
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.75
ų
Cell a
10.2211
Å
Cell b
10.2211
Å
Cell c
9.1504
Å
α angle
77.02
°
β angle
102.98
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ce(NdSb3)2
La
3.00 · 25.0%
Ce
1.00 · 8.3%
Nd
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.2108
eV/atom
Corrected total energy
-69.5250
eV
Raw total energy
-69.5250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
6.6879
Total magnetisation
0.6723
μB

Additional Information

Prototype ID

AB2C3D6_401_spg1

Decomposition

La3Ce(NdSb3)2

Computed at

2024-11-29 18:28:02.878999

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: agm034138217).

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 agm034138217
data_agm034138217
_cell_length_a     10.22106
_cell_length_b     10.22106
_cell_length_c     9.15041
_cell_angle_alpha  77.02150
_cell_angle_beta   102.97850
_cell_angle_gamma  154.13896
_cell_volume       405.75178
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.83255 0.16745 0.66702 1.00000
  La3 La 0.16745 0.83255 0.33298 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.83274 0.16726 0.16562 1.00000
  Nd2 Nd 0.16726 0.83274 0.83438 1.00000
  Sb1 Sb 0.33566 0.66434 0.41501 1.00000
  Sb2 Sb 0.66742 0.33258 0.08097 1.00000
  Sb3 Sb 0.66434 0.33566 0.58499 1.00000
  Sb4 Sb 0.00099 0.99901 0.74455 1.00000
  Sb5 Sb 0.99901 0.00099 0.25545 1.00000
  Sb6 Sb 0.33258 0.66742 0.91903 1.00000
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