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CeNdIn

Alexandria ALEX

Alex-ID: agm005602486 · Space group: C2/m (#12)

Basic Information

Formula
CeNdIn
Alex-ID
agm005602486
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.49
ų
Cell a
3.8760
Å
Cell b
5.2459
Å
Cell c
10.0195
Å
α angle
118.07
°
β angle
78.97
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdIn
Ce
2.00 · 33.3%
Nd
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.2897
eV/atom
Corrected total energy
-28.6900
eV
Raw total energy
-28.6900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
9.8402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7764_spg12

Decomposition

NdIn Ce

Computed at

2023-06-17 18:08:18.806872

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: agm005602486).

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 agm005602486
data_agm005602486
_cell_length_a     3.87599
_cell_length_b     5.24591
_cell_length_c     10.01954
_cell_angle_alpha  118.06512
_cell_angle_beta   78.96797
_cell_angle_gamma  89.98500
_cell_volume       175.48902
_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 0.76030 0.65841 0.47935 1.00000
  Ce2 Ce 0.23970 0.34159 0.52065 1.00000
  Nd1 Nd 0.42991 0.37821 0.13259 1.00000
  Nd2 Nd 0.57009 0.62179 0.86741 1.00000
  In1 In 0.89054 0.94885 0.21613 1.00000
  In2 In 0.10946 0.05115 0.78387 1.00000
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