Dy5(CrC3)2

Alexandria ALEX

Alex-ID: agm005656335 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Dy5(CrC3)2

Alex-ID

agm005656335

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

383.51

Å³

Cell a

3.3944

Cell b

9.7808

Cell c

11.5514

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy5(CrC3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.2778

eV/atom

Formation energy

-0.0417

eV/atom

Corrected total energy

-196.3005

Raw total energy

-196.3005

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

15.4315

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A2B5C6_72_spg55

Decomposition

Dy12(CrC3)5 Dy3CrC3

Computed at

2023-06-19 15:54:36.579156

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: agm005656335).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005656335
data_agm005656335
_cell_length_a     3.39444
_cell_length_b     9.78084
_cell_length_c     11.55145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.51379
_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 0.33233 0.48879 1.00000
  Dy2 Dy 0.50000 0.66767 0.51121 1.00000
  Dy3 Dy 0.50000 0.83233 0.01121 1.00000
  Dy4 Dy 0.50000 0.16767 0.98879 1.00000
  Dy5 Dy 0.50000 0.58355 0.25064 1.00000
  Dy6 Dy 0.50000 0.41645 0.74936 1.00000
  Dy7 Dy 0.50000 0.08355 0.24936 1.00000
  Dy8 Dy 0.50000 0.91645 0.75064 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.33114 0.27789 1.00000
  Cr2 Cr 0.00000 0.66886 0.72211 1.00000
  Cr3 Cr 0.00000 0.83114 0.22211 1.00000
  Cr4 Cr 0.00000 0.16886 0.77789 1.00000
  C1 C 0.00000 0.17602 0.39201 1.00000
  C2 C 0.00000 0.82398 0.60799 1.00000
  C3 C 0.00000 0.67602 0.10799 1.00000
  C4 C 0.00000 0.32398 0.89201 1.00000
  C5 C 0.50000 0.33252 0.19353 1.00000
  C6 C 0.50000 0.66748 0.80647 1.00000
  C7 C 0.50000 0.83252 0.30647 1.00000
  C8 C 0.50000 0.16748 0.69353 1.00000
  C9 C 0.00000 0.48191 0.37618 1.00000
  C10 C 0.00000 0.51809 0.62382 1.00000
  C11 C 0.00000 0.98191 0.12382 1.00000
  C12 C 0.00000 0.01809 0.87618 1.00000

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