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Nd3UC3

Alexandria ALEX

Alex-ID: agm005959633 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd3UC3
Alex-ID
agm005959633
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
283.49
ų
Cell a
3.6468
Å
Cell b
7.4482
Å
Cell c
10.4411
Å
α angle
88.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3UC3
Nd
6.00 · 42.9%
U
2.00 · 14.3%
C
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.1039
eV/atom
Corrected total energy
-108.0086
eV
Raw total energy
-108.0086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
10.4230
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB3C3_605_spg11

Decomposition

Nd4C5 U2C Nd

Computed at

2023-08-04 18:55:08.482198

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: agm005959633).

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 agm005959633
data_agm005959633
_cell_length_a     3.64685
_cell_length_b     7.44818
_cell_length_c     10.44110
_cell_angle_alpha  88.40075
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.49459
_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 0.25000 0.37803 0.38214 1.00000
  Nd2 Nd 0.75000 0.62197 0.61786 1.00000
  Nd3 Nd 0.25000 0.88563 0.87440 1.00000
  Nd4 Nd 0.75000 0.11437 0.12560 1.00000
  Nd5 Nd 0.25000 0.35044 0.85921 1.00000
  Nd6 Nd 0.75000 0.64956 0.14079 1.00000
  U1 U 0.25000 0.88190 0.37974 1.00000
  U2 U 0.75000 0.11810 0.62026 1.00000
  C1 C 0.25000 0.33082 0.62136 1.00000
  C2 C 0.75000 0.66918 0.37864 1.00000
  C3 C 0.25000 0.91098 0.60703 1.00000
  C4 C 0.75000 0.08902 0.39297 1.00000
  C5 C 0.25000 0.88207 0.14934 1.00000
  C6 C 0.75000 0.11793 0.85066 1.00000
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