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Er6Pb3C

Alexandria ALEX

Alex-ID: agm003576396 · Space group: C2/m (#12)

Basic Information

Formula
Er6Pb3C
Alex-ID
agm003576396
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.58
ų
Cell a
7.4479
Å
Cell b
6.7284
Å
Cell c
6.7284
Å
α angle
59.98
°
β angle
74.44
°
γ angle
74.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Pb3C
Er
6.00 · 60.0%
Pb
3.00 · 30.0%
C
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2372
eV/atom
Formation energy
-0.3091
eV/atom
Corrected total energy
-50.8168
eV
Raw total energy
-50.8168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
7.1193
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C6_350_spg12

Decomposition

Er7Pb3C2 Er5Pb3

Computed at

2022-03-28 06:01:24.896087

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: agm003576396).

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 agm003576396
data_agm003576396
_cell_length_a     7.44794
_cell_length_b     6.72842
_cell_length_c     6.72842
_cell_angle_alpha  59.97745
_cell_angle_beta   74.43778
_cell_angle_gamma  74.43778
_cell_volume       277.58179
_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 0.37038 0.15265 0.64897 1.00000
  Er2 Er 0.62962 0.35103 0.84735 1.00000
  Er3 Er 0.62962 0.84735 0.35103 1.00000
  Er4 Er 0.37038 0.64897 0.15265 1.00000
  Er5 Er 0.19725 0.67248 0.67248 1.00000
  Er6 Er 0.80275 0.32752 0.32752 1.00000
  Pb1 Pb 0.25414 0.18523 0.18523 1.00000
  Pb2 Pb 0.74586 0.81477 0.81477 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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