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Dy(Ho4C3)2

Alexandria ALEX

Alex-ID: agm072285308 · Space group: P-1 (#2)

Basic Information

Formula
Dy(Ho4C3)2
Alex-ID
agm072285308
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
298.56
ų
Cell a
6.2039
Å
Cell b
6.2985
Å
Cell c
8.0862
Å
α angle
74.07
°
β angle
82.51
°
γ angle
80.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Ho4C3)2
Dy
1.00 · 6.7%
Ho
8.00 · 53.3%
C
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.2501
eV/atom
Corrected total energy
-100.3262
eV
Raw total energy
-100.3262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
7.5852
Total magnetisation
2.6331
μB

Additional Information

Prototype ID

AB6C8_203_spg2

Decomposition

DyHo3C2 Ho2C Ho4C5

Computed at

2024-10-05 12:36:53.427285

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: agm072285308).

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 agm072285308
data_agm072285308
_cell_length_a     6.20388
_cell_length_b     6.29850
_cell_length_c     8.08618
_cell_angle_alpha  74.07366
_cell_angle_beta   82.51320
_cell_angle_gamma  80.63204
_cell_volume       298.56457
_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 0.50000 0.00000 1.00000
  Ho1 Ho 0.83367 0.16647 0.33354 1.00000
  Ho2 Ho 0.16633 0.83353 0.66646 1.00000
  Ho3 Ho 0.60461 0.08119 0.79034 1.00000
  Ho4 Ho 0.27135 0.41466 0.45707 1.00000
  Ho5 Ho 0.93823 0.74791 0.12406 1.00000
  Ho6 Ho 0.39539 0.91881 0.20966 1.00000
  Ho7 Ho 0.72865 0.58534 0.54293 1.00000
  Ho8 Ho 0.06177 0.25209 0.87594 1.00000
  C1 C 0.72143 0.11482 0.05784 1.00000
  C2 C 0.05453 0.78269 0.39115 1.00000
  C3 C 0.38743 0.44904 0.72370 1.00000
  C4 C 0.27857 0.88518 0.94216 1.00000
  C5 C 0.94547 0.21731 0.60885 1.00000
  C6 C 0.61257 0.55096 0.27630 1.00000
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