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Dy3Pb3C

Alexandria ALEX

Alex-ID: agm003545200 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Dy3Pb3C
Alex-ID
agm003545200
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.79
ų
Cell a
6.6373
Å
Cell b
6.6373
Å
Cell c
9.2786
Å
α angle
95.46
°
β angle
95.46
°
γ angle
109.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Pb3C
Dy
6.00 · 42.9%
Pb
6.00 · 42.9%
C
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
-0.2770
eV/atom
Corrected total energy
-72.1977
eV
Raw total energy
-72.1977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0717
eV
DOS at Fermi level
6.6423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_325_spg12

Decomposition

Dy2PbC DyPb2

Computed at

2022-03-23 09:01:45.240538

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: agm003545200).

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 agm003545200
data_agm003545200
_cell_length_a     6.63734
_cell_length_b     6.63734
_cell_length_c     9.27862
_cell_angle_alpha  95.45936
_cell_angle_beta   95.45936
_cell_angle_gamma  109.19822
_cell_volume       380.78884
_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 0.85083 0.85083 0.11470 1.00000
  Dy2 Dy 0.89618 0.56728 0.73924 1.00000
  Dy3 Dy 0.56728 0.89618 0.73924 1.00000
  Dy4 Dy 0.10382 0.43272 0.26076 1.00000
  Dy5 Dy 0.43272 0.10382 0.26076 1.00000
  Dy6 Dy 0.14917 0.14917 0.88530 1.00000
  Pb1 Pb 0.63331 0.63331 0.39232 1.00000
  Pb2 Pb 0.15051 0.84949 0.50000 1.00000
  Pb3 Pb 0.84949 0.15051 0.50000 1.00000
  Pb4 Pb 0.28912 0.71088 0.00000 1.00000
  Pb5 Pb 0.71088 0.28912 0.00000 1.00000
  Pb6 Pb 0.36669 0.36669 0.60768 1.00000
  C1 C 0.84552 0.84552 0.86744 1.00000
  C2 C 0.15448 0.15448 0.13256 1.00000
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