Navigation

HEAS Data Platform · Materials Science Database

Dy5Ho3C

Alexandria ALEX

Alex-ID: agm072372935 · Space group: Pmmm (#47)

Basic Information

Formula
Dy5Ho3C
Alex-ID
agm072372935
Elements
3
Sites
9
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
256.74
ų
Cell a
5.0372
Å
Cell b
7.1309
Å
Cell c
7.1476
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Ho3C
Dy
5.00 · 55.6%
Ho
3.00 · 33.3%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.0162
eV/atom
Corrected total energy
-46.1239
eV
Raw total energy
-46.1239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
12.1952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_350_spg6

Decomposition

Dy5Ho Ho2C

Computed at

2024-09-23 20:18:53.293203

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: agm072372935).

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 agm072372935
data_agm072372935
_cell_length_a     5.03724
_cell_length_b     7.13092
_cell_length_c     7.14759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.74260
_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 0.50000 1.00000
  Dy2 Dy 0.00000 0.24173 0.24159 1.00000
  Dy3 Dy 0.00000 0.75827 0.75841 1.00000
  Dy4 Dy 0.00000 0.75827 0.24159 1.00000
  Dy5 Dy 0.00000 0.24173 0.75841 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
Get direct link