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NdSmCF

Alexandria ALEX

Alex-ID: agm005197834 · Space group: P-6m2 (#187)

Basic Information

Formula
NdSmCF
Alex-ID
agm005197834
Elements
4
Sites
4
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
83.59
ų
Cell a
4.2855
Å
Cell b
4.3177
Å
Cell c
5.2033
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmCF
Nd
1.00 · 25.0%
Sm
1.00 · 25.0%
C
1.00 · 25.0%
F
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3069
eV/atom
Formation energy
-1.3025
eV/atom
Corrected total energy
-25.3501
eV
Raw total energy
-25.3501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
1.7181
Total magnetisation
0.5575
μB

Additional Information

Prototype ID

ABCD_1021_spg38

Decomposition

Nd4C5 Sm2CF2 Nd

Computed at

2022-07-10 10:02:46.130502

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: agm005197834).

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 agm005197834
data_agm005197834
_cell_length_a     4.28549
_cell_length_b     4.31773
_cell_length_c     5.20334
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.75330
_cell_volume       83.58782
_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 0.16817 0.33635 0.50000 1.00000
  Sm1 Sm 0.83744 0.67487 0.00000 1.00000
  C1 C 0.16963 0.33926 0.00000 1.00000
  F1 F 0.83712 0.67424 0.50000 1.00000
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