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NdDyC4

Alexandria ALEX

Alex-ID: agm005255252 · Space group: C2/m (#12)

Basic Information

Formula
NdDyC4
Alex-ID
agm005255252
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.48
ų
Cell a
3.7452
Å
Cell b
4.2049
Å
Cell c
6.6249
Å
α angle
99.80
°
β angle
106.42
°
γ angle
63.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDyC4
Nd
1.00 · 16.7%
Dy
1.00 · 16.7%
C
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.1508
eV/atom
Corrected total energy
-47.1764
eV
Raw total energy
-47.1764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
1.4806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_510_spg12

Decomposition

Dy3C4 C Nd2C3

Computed at

2023-04-20 20:38:55.766424

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: agm005255252).

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 agm005255252
data_agm005255252
_cell_length_a     3.74520
_cell_length_b     4.20491
_cell_length_c     6.62492
_cell_angle_alpha  99.80298
_cell_angle_beta   106.41906
_cell_angle_gamma  63.55512
_cell_volume       89.48489
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  C1 C 0.80720 0.59981 0.21421 1.00000
  C2 C 0.30023 0.08789 0.68836 1.00000
  C3 C 0.19280 0.40019 0.78579 1.00000
  C4 C 0.69977 0.91211 0.31164 1.00000
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