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DyCr5C4

Alexandria ALEX

Alex-ID: agm006124147 · Space group: Immm (#71)

Basic Information

Formula
DyCr5C4
Alex-ID
agm006124147
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
107.87
ų
Cell a
3.1079
Å
Cell b
5.8520
Å
Cell c
6.7937
Å
α angle
115.51
°
β angle
103.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCr5C4
Dy
1.00 · 10.0%
Cr
5.00 · 50.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3266
eV/atom
Formation energy
0.1388
eV/atom
Corrected total energy
-88.2283
eV
Raw total energy
-88.2283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.6918
Total magnetisation
0.8393
μB

Additional Information

Prototype ID

AB4C5_20_spg71

Decomposition

Cr3C2 Cr7C3 Dy2Cr2C3

Computed at

2023-10-10 19:06:44

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: agm006124147).

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 agm006124147
data_agm006124147
_cell_length_a     3.10786
_cell_length_b     5.85198
_cell_length_c     6.79368
_cell_angle_alpha  115.51153
_cell_angle_beta   103.22240
_cell_angle_gamma  90.00000
_cell_volume       107.86951
_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 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.82847 0.06690 0.65695 1.00000
  Cr2 Cr 0.82847 0.59005 0.65695 1.00000
  Cr3 Cr 0.17153 0.40995 0.34305 1.00000
  Cr4 Cr 0.17153 0.93310 0.34305 1.00000
  Cr5 Cr 0.50000 0.50000 0.00000 1.00000
  C1 C 0.00000 0.70859 0.00000 1.00000
  C2 C 0.29072 0.79072 0.58144 1.00000
  C3 C 0.70928 0.20928 0.41856 1.00000
  C4 C 1.00000 0.29141 1.00000 1.00000
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