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Dy8PaC6

Alexandria ALEX

Alex-ID: agm072498045 · Space group: P1 (#1)

Basic Information

Formula
Dy8PaC6
Alex-ID
agm072498045
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
322.73
ų
Cell a
6.2450
Å
Cell b
7.0185
Å
Cell c
7.7808
Å
α angle
81.56
°
β angle
77.71
°
γ angle
76.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8PaC6
Dy
8.00 · 53.3%
Pa
1.00 · 6.7%
C
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2033
eV/atom
Formation energy
-0.1137
eV/atom
Corrected total energy
-103.3781
eV
Raw total energy
-103.3781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8770
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB6C8_721_spg1

Decomposition

DyPaC2 Dy4C5 Dy2C

Computed at

2024-10-05 13:09:13.530341

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: agm072498045).

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 agm072498045
data_agm072498045
_cell_length_a     6.24498
_cell_length_b     7.01849
_cell_length_c     7.78084
_cell_angle_alpha  81.56363
_cell_angle_beta   77.71405
_cell_angle_gamma  76.83478
_cell_volume       322.73328
_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 0.07338 0.57367 0.99283 1.00000
  Dy2 Dy 0.47859 0.17524 0.17630 1.00000
  Dy3 Dy 0.25506 0.35370 0.58298 1.00000
  Dy4 Dy 0.04990 0.08375 0.96152 1.00000
  Dy5 Dy 0.51097 0.65783 0.19395 1.00000
  Dy6 Dy 0.64370 0.96995 0.79507 1.00000
  Dy7 Dy 0.88405 0.29687 0.35947 1.00000
  Dy8 Dy 0.94538 0.79893 0.37414 1.00000
  Pa1 Pa 0.66197 0.45310 0.79041 1.00000
  C1 C 0.78205 0.87574 0.09448 1.00000
  C2 C 0.76816 0.38158 0.06207 1.00000
  C3 C 0.17749 0.48659 0.29313 1.00000
  C4 C 0.91806 0.18767 0.67923 1.00000
  C5 C 0.38859 0.27943 0.87236 1.00000
  C6 C 0.99042 0.02464 0.58500 1.00000
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