Navigation

HEAS Data Platform · Materials Science Database

Y3C2F

Alexandria ALEX

Alex-ID: agm005802849 · Space group: Cmcm (#63)

Basic Information

Formula
Y3C2F
Alex-ID
agm005802849
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
240.22
ų
Cell a
3.6624
Å
Cell b
6.4043
Å
Cell c
10.6877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3C2F
Y
6.00 · 50.0%
C
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4707
eV/atom
Formation energy
-0.7927
eV/atom
Corrected total energy
-88.0270
eV
Raw total energy
-88.0270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0500
eV
DOS at Fermi level
2.1249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

Y2CF2 Y4C5 Y2C

Computed at

2023-08-07 08:24:21.649928

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: agm005802849).

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 agm005802849
data_agm005802849
_cell_length_a     3.66239
_cell_length_b     6.40433
_cell_length_c     10.68773
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  106.61448
_cell_volume       240.21664
_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 0.61278 0.22555 0.07782 1.00000
  Y2 Y 0.08731 0.17461 0.75000 1.00000
  Y3 Y 0.61278 0.22555 0.42218 1.00000
  Y4 Y 0.91269 0.82539 0.25000 1.00000
  Y5 Y 0.38722 0.77445 0.92218 1.00000
  Y6 Y 0.38722 0.77445 0.57782 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.52091 0.04182 0.25000 1.00000
  C4 C 0.47909 0.95818 0.75000 1.00000
  F1 F 0.26635 0.53270 0.25000 1.00000
  F2 F 0.73365 0.46730 0.75000 1.00000
Get direct link