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Ce2NdIn2

Alexandria ALEX

Alex-ID: agm005871995 · Space group: C2/m (#12)

Basic Information

Formula
Ce2NdIn2
Alex-ID
agm005871995
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.55
ų
Cell a
5.3213
Å
Cell b
6.1822
Å
Cell c
9.5811
Å
α angle
79.41
°
β angle
90.00
°
γ angle
64.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NdIn2
Ce
4.00 · 40.0%
Nd
2.00 · 20.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.2598
eV/atom
Corrected total energy
-46.9567
eV
Raw total energy
-46.9567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
18.8595
Total magnetisation
2.9661
μB

Additional Information

Prototype ID

AB2C2_509_spg12

Decomposition

NdIn Ce2In

Computed at

2023-08-03 19:17:04.208143

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: agm005871995).

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 agm005871995
data_agm005871995
_cell_length_a     5.32127
_cell_length_b     6.18224
_cell_length_c     9.58108
_cell_angle_alpha  79.41123
_cell_angle_beta   90.00005
_cell_angle_gamma  64.50915
_cell_volume       278.55163
_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 0.61676 0.76649 0.57775 1.00000
  Ce2 Ce 0.56771 0.86457 0.85006 1.00000
  Ce3 Ce 0.38324 0.23351 0.42225 1.00000
  Ce4 Ce 0.43229 0.13543 0.14994 1.00000
  Nd1 Nd 0.26207 0.47587 0.75496 1.00000
  Nd2 Nd 0.73793 0.52413 0.24504 1.00000
  In1 In 0.06011 0.87979 0.36357 1.00000
  In2 In 0.86800 0.26400 0.93265 1.00000
  In3 In 0.93989 0.12021 0.63643 1.00000
  In4 In 0.13200 0.73600 0.06735 1.00000
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