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Y2Cr15Fe2C3

Alexandria ALEX

Alex-ID: agm009160004 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y2Cr15Fe2C3
Alex-ID
agm009160004
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
275.05
ų
Cell a
6.5472
Å
Cell b
6.5472
Å
Cell c
6.5472
Å
α angle
83.12
°
β angle
83.12
°
γ angle
83.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Cr15Fe2C3
Y
2.00 · 9.1%
Cr
15.00 · 68.2%
Fe
2.00 · 9.1%
C
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-0.0134
eV/atom
Corrected total energy
-202.1695
eV
Raw total energy
-202.1695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.6942
Total magnetisation
5.6031
μB

Additional Information

Prototype ID

A2B2C3D15_1_spg166

Decomposition

Cr22FeC6 Y2Cr2C3 Y2Fe14C Cr

Computed at

2024-06-29 02:59:49.764011

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: agm009160004).

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 agm009160004
data_agm009160004
_cell_length_a     6.54725
_cell_length_b     6.54725
_cell_length_c     6.54725
_cell_angle_alpha  83.12446
_cell_angle_beta   83.12446
_cell_angle_gamma  83.12446
_cell_volume       275.04958
_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 0.65279 0.65279 0.65279 1.00000
  Y2 Y 0.34721 0.34721 0.34721 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.72011 0.27989 0.00000 1.00000
  Cr5 Cr 0.00000 0.72011 0.27989 1.00000
  Cr6 Cr 0.27989 0.00000 0.72011 1.00000
  Cr7 Cr 0.00000 0.27989 0.72011 1.00000
  Cr8 Cr 0.72011 0.00000 0.27989 1.00000
  Cr9 Cr 0.27989 0.72011 0.00000 1.00000
  Cr10 Cr 0.34049 0.34049 0.85863 1.00000
  Cr11 Cr 0.85863 0.34049 0.34049 1.00000
  Cr12 Cr 0.34049 0.85863 0.34049 1.00000
  Cr13 Cr 0.65951 0.65951 0.14137 1.00000
  Cr14 Cr 0.14137 0.65951 0.65951 1.00000
  Cr15 Cr 0.65951 0.14137 0.65951 1.00000
  Fe1 Fe 0.90309 0.90309 0.90309 1.00000
  Fe2 Fe 0.09691 0.09691 0.09691 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.50000 1.00000
  C3 C 0.50000 0.00000 0.50000 1.00000
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