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NdScC

Alexandria ALEX

Alex-ID: agm005703397 · Space group: Pmmn (#59)

Basic Information

Formula
NdScC
Alex-ID
agm005703397
Elements
3
Sites
6
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
133.92
ų
Cell a
3.5439
Å
Cell b
4.6226
Å
Cell c
8.1745
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdScC
Nd
2.00 · 33.3%
Sc
2.00 · 33.3%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.2642
eV/atom
Corrected total energy
-42.2409
eV
Raw total energy
-42.2409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
7.4457
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_22_spg59

Decomposition

Nd4C5 Sc4C3 Nd

Computed at

2023-06-17 03:03:31.073518

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: agm005703397).

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 agm005703397
data_agm005703397
_cell_length_a     3.54390
_cell_length_b     4.62260
_cell_length_c     8.17453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.91573
_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 0.50000 0.50000 0.17422 1.00000
  Nd2 Nd 0.00000 0.00000 0.82578 1.00000
  Sc1 Sc 0.00000 0.00000 0.42423 1.00000
  Sc2 Sc 0.50000 0.50000 0.57577 1.00000
  C1 C 0.50000 0.00000 0.60991 1.00000
  C2 C 0.00000 0.50000 0.39009 1.00000
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