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NdCr2C3

Alexandria ALEX

Alex-ID: agm005689945 · Space group: Cmcm (#63)

Basic Information

Formula
NdCr2C3
Alex-ID
agm005689945
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
155.26
ų
Cell a
4.9039
Å
Cell b
6.5840
Å
Cell c
5.8275
Å
α angle
124.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCr2C3
Nd
2.00 · 16.7%
Cr
4.00 · 33.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2051
eV/atom
Formation energy
0.0565
eV/atom
Corrected total energy
-102.7040
eV
Raw total energy
-102.7040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
8.1586
Total magnetisation
0.0433
μB

Additional Information

Prototype ID

AB2C3_1009_spg63

Decomposition

Nd2Cr2C3 Cr3C2 C

Computed at

2023-08-07 08:42:46.486537

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: agm005689945).

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 agm005689945
data_agm005689945
_cell_length_a     4.90386
_cell_length_b     6.58403
_cell_length_c     5.82752
_cell_angle_alpha  124.39603
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.25570
_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 0.75000 0.29339 0.58679 1.00000
  Nd2 Nd 0.25000 0.70661 0.41321 1.00000
  Cr1 Cr 0.50000 0.18799 1.00000 1.00000
  Cr2 Cr 0.50000 0.81201 0.00000 1.00000
  Cr3 Cr 0.00000 0.81201 0.00000 1.00000
  Cr4 Cr 0.00000 0.18799 1.00000 1.00000
  C1 C 0.25000 0.52983 0.84186 1.00000
  C2 C 0.75000 0.47017 0.15814 1.00000
  C3 C 0.75000 0.68796 0.15814 1.00000
  C4 C 0.25000 0.31204 0.84186 1.00000
  C5 C 0.25000 0.09064 0.18128 1.00000
  C6 C 0.75000 0.90936 0.81872 1.00000
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