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Ce(NdSn)2

Alexandria ALEX

Alex-ID: agm003401062 · Space group: Immm (#71)

Basic Information

Formula
Ce(NdSn)2
Alex-ID
agm003401062
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
154.42
ų
Cell a
4.8375
Å
Cell b
6.2105
Å
Cell c
6.2105
Å
α angle
70.25
°
β angle
67.08
°
γ angle
67.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(NdSn)2
Ce
1.00 · 20.0%
Nd
2.00 · 40.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-0.5657
eV/atom
Corrected total energy
-26.3127
eV
Raw total energy
-26.3127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.1916
Total magnetisation
1.8056
μB

Additional Information

Prototype ID

AB2C2_60_spg71

Decomposition

Nd5Sn4 CeNdSn Ce5Sn4

Computed at

2022-02-11 23:54:09.311175

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: agm003401062).

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 agm003401062
data_agm003401062
_cell_length_a     4.83745
_cell_length_b     6.21048
_cell_length_c     6.21048
_cell_angle_alpha  70.25093
_cell_angle_beta   67.07918
_cell_angle_gamma  67.07918
_cell_volume       154.42008
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.20123 0.29877 0.29877 1.00000
  Nd2 Nd 0.79877 0.70123 0.70123 1.00000
  Sn1 Sn 0.50000 0.29041 0.70959 1.00000
  Sn2 Sn 0.50000 0.70959 0.29041 1.00000
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