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YTiFe11C

Alexandria ALEX

Alex-ID: agm005286915 · Space group: Imm2 (#44)

Basic Information

Formula
YTiFe11C
Alex-ID
agm005286915
Elements
4
Sites
14
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
176.28
ų
Cell a
6.4969
Å
Cell b
6.4969
Å
Cell c
6.4969
Å
α angle
136.13
°
β angle
98.36
°
γ angle
97.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTiFe11C
Y
1.00 · 7.1%
Ti
1.00 · 7.1%
Fe
11.00 · 78.6%
C
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.0934
eV/atom
Corrected total energy
-117.9785
eV
Raw total energy
-117.9785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
10.5025
Total magnetisation
22.1581
μB

Additional Information

Prototype ID

ABCD11_2_spg44

Decomposition

Y2Fe7 Y2Fe14C Ti6C5 Fe

Computed at

2023-05-06 15:03:01.220293

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: agm005286915).

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 agm005286915
data_agm005286915
_cell_length_a     6.49687
_cell_length_b     6.49687
_cell_length_c     6.49687
_cell_angle_alpha  136.13255
_cell_angle_beta   98.36456
_cell_angle_gamma  97.67674
_cell_volume       176.27827
_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 0.00728 0.00000 0.00728 1.00000
  Ti1 Ti 0.63339 0.00000 0.63339 1.00000
  Fe1 Fe 0.22492 0.50000 0.72492 1.00000
  Fe2 Fe 0.77730 0.50000 0.27730 1.00000
  Fe3 Fe 0.77782 0.27997 0.49786 1.00000
  Fe4 Fe 0.21789 0.72003 0.49786 1.00000
  Fe5 Fe 0.49931 0.49811 0.50026 1.00000
  Fe6 Fe 0.49931 0.99905 0.00120 1.00000
  Fe7 Fe 0.00215 0.00095 0.50026 1.00000
  Fe8 Fe 0.00215 0.50189 0.00120 1.00000
  Fe9 Fe 0.35698 0.00000 0.35698 1.00000
  Fe10 Fe 0.35850 0.35857 0.99993 1.00000
  Fe11 Fe 0.64136 0.64143 0.99993 1.00000
  C1 C 0.00163 0.50000 0.50163 1.00000
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