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YFeC

Alexandria ALEX

Alex-ID: agm005652668 · Space group: P2_1/m (#11)

Basic Information

Formula
YFeC
Alex-ID
agm005652668
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
92.82
ų
Cell a
3.2595
Å
Cell b
5.5052
Å
Cell c
5.4677
Å
α angle
108.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFeC
Y
2.00 · 33.3%
Fe
2.00 · 33.3%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.1484
eV/atom
Corrected total energy
-49.1896
eV
Raw total energy
-49.1896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
4.7870
Total magnetisation
1.1480
μB

Additional Information

Prototype ID

ABC_7157_spg11

Decomposition

Y7Fe4C9 YFe3 Y2C

Computed at

2023-06-17 02:47:14.427184

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: agm005652668).

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 agm005652668
data_agm005652668
_cell_length_a     3.25946
_cell_length_b     5.50525
_cell_length_c     5.46766
_cell_angle_alpha  108.89876
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       92.82328
_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
  Y1 Y 0.75000 0.66926 0.79161 1.00000
  Y2 Y 0.25000 0.33074 0.20839 1.00000
  Fe1 Fe 0.75000 0.85547 0.36009 1.00000
  Fe2 Fe 0.25000 0.14453 0.63991 1.00000
  C1 C 0.75000 0.22252 0.50323 1.00000
  C2 C 0.25000 0.77748 0.49677 1.00000
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