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Nd2Cr3

Alexandria ALEX

Alex-ID: agm010192086 · Space group: Immm (#71)

Basic Information

Formula
Nd2Cr3
Alex-ID
agm010192086
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
110.70
ų
Cell a
6.0443
Å
Cell b
6.0443
Å
Cell c
6.0443
Å
α angle
120.87
°
β angle
143.52
°
γ angle
71.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Cr3
Nd
2.00 · 40.0%
Cr
3.00 · 60.0%

Energy & Stability

Energy above hull
0.4014
eV/atom
Formation energy
0.4014
eV/atom
Corrected total energy
-36.4079
eV
Raw total energy
-36.4079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
5.5699
Total magnetisation
2.5226
μB

Additional Information

Prototype ID

A2B3_3818_spg12

Decomposition

Cr Nd

Computed at

2024-06-24 11:22:34.328098

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: agm010192086).

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 agm010192086
data_agm010192086
_cell_length_a     6.04426
_cell_length_b     6.04426
_cell_length_c     6.04426
_cell_angle_alpha  120.87399
_cell_angle_beta   143.51848
_cell_angle_gamma  71.50630
_cell_volume       110.69831
_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 0.30058 0.80058 0.50000 1.00000
  Nd2 Nd 0.69942 0.19942 0.50000 1.00000
  Cr1 Cr 0.00000 0.26041 0.26041 1.00000
  Cr2 Cr 0.00000 0.73959 0.73959 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
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