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Er3Pb3C

Alexandria ALEX

Alex-ID: agm003545199 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er3Pb3C
Alex-ID
agm003545199
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.91
ų
Cell a
6.5889
Å
Cell b
6.5889
Å
Cell c
9.1029
Å
α angle
95.77
°
β angle
95.77
°
γ angle
106.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Pb3C
Er
6.00 · 42.9%
Pb
6.00 · 42.9%
C
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1806
eV/atom
Formation energy
-0.2622
eV/atom
Corrected total energy
-71.7464
eV
Raw total energy
-71.7464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0876
eV
DOS at Fermi level
5.7852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_325_spg12

Decomposition

ErPb2 Er2PbC

Computed at

2022-03-23 09:40:44.358176

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: agm003545199).

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 agm003545199
data_agm003545199
_cell_length_a     6.58894
_cell_length_b     6.58894
_cell_length_c     9.10288
_cell_angle_alpha  95.77496
_cell_angle_beta   95.77496
_cell_angle_gamma  106.79503
_cell_volume       372.91010
_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
  Er1 Er 0.85859 0.85859 0.11687 1.00000
  Er2 Er 0.90587 0.57165 0.73898 1.00000
  Er3 Er 0.57165 0.90587 0.73898 1.00000
  Er4 Er 0.09413 0.42835 0.26102 1.00000
  Er5 Er 0.42835 0.09413 0.26102 1.00000
  Er6 Er 0.14141 0.14141 0.88313 1.00000
  Pb1 Pb 0.62958 0.62958 0.38731 1.00000
  Pb2 Pb 0.15088 0.84912 0.50000 1.00000
  Pb3 Pb 0.84912 0.15088 0.50000 1.00000
  Pb4 Pb 0.30008 0.69992 0.00000 1.00000
  Pb5 Pb 0.69992 0.30008 0.00000 1.00000
  Pb6 Pb 0.37042 0.37042 0.61269 1.00000
  C1 C 0.84740 0.84740 0.86682 1.00000
  C2 C 0.15260 0.15260 0.13318 1.00000
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