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PmDy3C2

Alexandria ALEX

Alex-ID: agm005698394 · Space group: R-3m (#166)

Basic Information

Formula
PmDy3C2
Alex-ID
agm005698394
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
282.82
ų
Cell a
13.1781
Å
Cell b
13.1781
Å
Cell c
7.5108
Å
α angle
28.76
°
β angle
28.76
°
γ angle
31.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy3C2
Pm
2.00 · 16.7%
Dy
6.00 · 50.0%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.2377
eV/atom
Corrected total energy
-76.8718
eV
Raw total energy
-76.8718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.0456
Total magnetisation
1.3739
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

Dy2C Pm2C

Computed at

2023-08-07 08:52:28.291661

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: agm005698394).

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 agm005698394
data_agm005698394
_cell_length_a     13.17807
_cell_length_b     13.17809
_cell_length_c     7.51077
_cell_angle_alpha  28.76481
_cell_angle_beta   28.76481
_cell_angle_gamma  31.81850
_cell_volume       282.81988
_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
  Pm1 Pm 0.24357 0.24357 0.25733 1.00000
  Pm2 Pm 0.75643 0.75643 0.74267 1.00000
  Dy1 Dy 0.26177 0.76434 0.73485 1.00000
  Dy2 Dy 0.76434 0.26176 0.73485 1.00000
  Dy3 Dy 0.26178 0.26178 0.74014 1.00000
  Dy4 Dy 0.23566 0.73824 0.26515 1.00000
  Dy5 Dy 0.73823 0.23566 0.26515 1.00000
  Dy6 Dy 0.73822 0.73822 0.25986 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  C4 C 0.00000 0.50000 0.00000 1.00000
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