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Nd4In2C

Alexandria ALEX

Alex-ID: agm012118792 · Space group: C2/m (#12)

Basic Information

Formula
Nd4In2C
Alex-ID
agm012118792
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.66
ų
Cell a
6.7263
Å
Cell b
6.7263
Å
Cell c
9.2711
Å
α angle
59.13
°
β angle
120.87
°
γ angle
147.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4In2C
Nd
4.00 · 57.1%
In
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.3211
eV/atom
Corrected total energy
-36.1006
eV
Raw total energy
-36.1006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0653
eV
DOS at Fermi level
6.8841
Total magnetisation
0.0127
μB

Additional Information

Prototype ID

AB2C4_44_spg2

Decomposition

Nd3InC NdIn

Computed at

2025-06-08 22:05:08

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: agm012118792).

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 agm012118792
data_agm012118792
_cell_length_a     6.72630
_cell_length_b     6.72630
_cell_length_c     9.27113
_cell_angle_alpha  59.12723
_cell_angle_beta   120.87277
_cell_angle_gamma  147.06403
_cell_volume       192.66347
_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
  Nd1 Nd 0.09153 0.90847 0.82614 1.00000
  Nd2 Nd 0.90847 0.09153 0.17386 1.00000
  Nd3 Nd 0.35287 0.64713 0.45745 1.00000
  Nd4 Nd 0.64713 0.35287 0.54255 1.00000
  In1 In 0.37359 0.62641 0.84235 1.00000
  In2 In 0.62641 0.37359 0.15765 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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