Navigation

HEAS Data Platform · Materials Science Database

Dy3(PaC2)2

Alexandria ALEX

Alex-ID: agm005689685 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(PaC2)2
Alex-ID
agm005689685
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.83
ų
Cell a
3.6062
Å
Cell b
6.2529
Å
Cell c
7.9641
Å
α angle
74.97
°
β angle
76.91
°
γ angle
73.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(PaC2)2
Dy
3.00 · 33.3%
Pa
2.00 · 22.2%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.3082
eV/atom
Corrected total energy
-72.4779
eV
Raw total energy
-72.4779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_4_spg12

Decomposition

DyPa2C3 Dy2C

Computed at

2023-06-26 19:40:08.782756

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: agm005689685).

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 agm005689685
data_agm005689685
_cell_length_a     3.60623
_cell_length_b     6.25291
_cell_length_c     7.96405
_cell_angle_alpha  74.97065
_cell_angle_beta   76.91438
_cell_angle_gamma  73.23996
_cell_volume       163.82666
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.20362 0.40314 0.18962 1.00000
  Dy3 Dy 0.79638 0.59686 0.81038 1.00000
  Pa1 Pa 0.59949 0.19073 0.61030 1.00000
  Pa2 Pa 0.40051 0.80927 0.38970 1.00000
  C1 C 0.80053 0.07292 0.32601 1.00000
  C2 C 0.19947 0.92708 0.67399 1.00000
  C3 C 0.40831 0.30019 0.88318 1.00000
  C4 C 0.59169 0.69981 0.11682 1.00000
Get direct link