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YC

Alexandria ALEX

Alex-ID: agm004448748 · Space group: I-43m (#217)

Basic Information

Formula
YC
Alex-ID
agm004448748
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
404.66
ų
Cell a
7.3966
Å
Cell b
7.3966
Å
Cell c
7.3966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YC
Y
8.00 · 50.0%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.9406
eV/atom
Formation energy
0.6219
eV/atom
Corrected total energy
-115.5457
eV
Raw total energy
-115.5457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4514
Total magnetisation
4.3782
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

Y2C Y4C5

Computed at

2022-05-29 17:06:18.325607

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: agm004448748).

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 agm004448748
data_agm004448748
_cell_length_a     7.39658
_cell_length_b     7.39658
_cell_length_c     7.39658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.66295
_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 0.33047 0.33047 0.33047 1.00000
  Y2 Y 0.33047 0.66953 0.66953 1.00000
  Y3 Y 0.66953 0.33047 0.66953 1.00000
  Y4 Y 0.66953 0.66953 0.33047 1.00000
  Y5 Y 0.83047 0.83047 0.83047 1.00000
  Y6 Y 0.83047 0.16953 0.16953 1.00000
  Y7 Y 0.16953 0.83047 0.16953 1.00000
  Y8 Y 0.16953 0.16953 0.83047 1.00000
  C1 C 0.15224 0.15224 0.15224 1.00000
  C2 C 0.15224 0.84776 0.84776 1.00000
  C3 C 0.84776 0.15224 0.84776 1.00000
  C4 C 0.84776 0.84776 0.15224 1.00000
  C5 C 0.65224 0.65224 0.65224 1.00000
  C6 C 0.65224 0.34776 0.34776 1.00000
  C7 C 0.34776 0.65224 0.34776 1.00000
  C8 C 0.34776 0.34776 0.65224 1.00000
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