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Nd4C2F

Alexandria ALEX

Alex-ID: agm013703750 · Space group: Imma (#74)

Basic Information

Formula
Nd4C2F
Alex-ID
agm013703750
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
301.13
ų
Cell a
7.5108
Å
Cell b
7.5108
Å
Cell c
7.5108
Å
α angle
118.63
°
β angle
120.64
°
γ angle
90.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4C2F
Nd
8.00 · 57.1%
C
4.00 · 28.6%
F
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.9309
eV/atom
Corrected total energy
-90.9483
eV
Raw total energy
-90.9483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.9368
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

Nd6C3F2 Nd4C5 Nd

Computed at

2025-03-18 10:16:56

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: agm013703750).

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 agm013703750
data_agm013703750
_cell_length_a     7.51084
_cell_length_b     7.51084
_cell_length_c     7.51084
_cell_angle_alpha  118.62650
_cell_angle_beta   120.64099
_cell_angle_gamma  90.64430
_cell_volume       301.12935
_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 0.73961 0.25545 0.48416 1.00000
  Nd2 Nd 0.72870 0.74455 0.98416 1.00000
  Nd3 Nd 0.27130 0.25545 0.01584 1.00000
  Nd4 Nd 0.26039 0.74455 0.51584 1.00000
  Nd5 Nd 0.25633 0.27569 0.51936 1.00000
  Nd6 Nd 0.74367 0.26304 0.01936 1.00000
  Nd7 Nd 0.25633 0.73696 0.98064 1.00000
  Nd8 Nd 0.74367 0.72431 0.48064 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  C4 C 0.50000 0.50000 0.50000 1.00000
  F1 F 0.00000 0.50000 0.00000 1.00000
  F2 F 0.00000 0.00000 0.50000 1.00000
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