Navigation

HEAS Data Platform · Materials Science Database

Dy3C2F

Alexandria ALEX

Alex-ID: agm005802913 · Space group: Cmcm (#63)

Basic Information

Formula
Dy3C2F
Alex-ID
agm005802913
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
236.70
ų
Cell a
3.6498
Å
Cell b
6.3967
Å
Cell c
10.5780
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3C2F
Dy
6.00 · 50.0%
C
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4488
eV/atom
Formation energy
-0.8128
eV/atom
Corrected total energy
-77.1133
eV
Raw total energy
-77.1133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
1.7235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

Dy2CF2 Dy4C5 Dy2C

Computed at

2023-08-07 08:17:58.317576

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: agm005802913).

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 agm005802913
data_agm005802913
_cell_length_a     3.64982
_cell_length_b     6.39667
_cell_length_c     10.57803
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  106.57623
_cell_volume       236.69870
_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
  Dy1 Dy 0.61381 0.22761 0.07626 1.00000
  Dy2 Dy 0.08555 0.17111 0.75000 1.00000
  Dy3 Dy 0.61381 0.22761 0.42374 1.00000
  Dy4 Dy 0.91445 0.82889 0.25000 1.00000
  Dy5 Dy 0.38619 0.77239 0.92374 1.00000
  Dy6 Dy 0.38619 0.77239 0.57626 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.52323 0.04646 0.25000 1.00000
  C4 C 0.47677 0.95354 0.75000 1.00000
  F1 F 0.26939 0.53878 0.25000 1.00000
  F2 F 0.73061 0.46122 0.75000 1.00000
Get direct link