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Er6Pb2C

Alexandria ALEX

Alex-ID: agm005779788 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Er6Pb2C
Alex-ID
agm005779788
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
460.30
ų
Cell a
6.8762
Å
Cell b
6.8766
Å
Cell c
9.7346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Pb2C
Er
12.00 · 66.7%
Pb
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-0.4034
eV/atom
Corrected total energy
-95.2968
eV
Raw total energy
-95.2968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.7447
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Er3PbC Er5Pb3 Er

Computed at

2023-07-06 15:13:45.534632

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: agm005779788).

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 agm005779788
data_agm005779788
_cell_length_a     6.87622
_cell_length_b     6.87662
_cell_length_c     9.73459
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99654
_cell_angle_gamma  90.00000
_cell_volume       460.30142
_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 0.00012 0.00012 0.25481 1.00000
  Er2 Er 0.75455 0.75495 0.49993 1.00000
  Er3 Er 0.74506 0.74545 0.00009 1.00000
  Er4 Er 0.75494 0.24545 0.49991 1.00000
  Er5 Er 0.74545 0.25495 0.00007 1.00000
  Er6 Er 0.49988 0.50012 0.24519 1.00000
  Er7 Er 0.99988 0.99988 0.74519 1.00000
  Er8 Er 0.24545 0.24505 0.50007 1.00000
  Er9 Er 0.25494 0.25455 0.99991 1.00000
  Er10 Er 0.24506 0.75455 0.50009 1.00000
  Er11 Er 0.25455 0.74505 0.99993 1.00000
  Er12 Er 0.50012 0.49988 0.75481 1.00000
  Pb1 Pb 0.99992 0.49990 0.75000 1.00000
  Pb2 Pb 0.50008 0.99990 0.75000 1.00000
  Pb3 Pb 0.49992 0.00010 0.25000 1.00000
  Pb4 Pb 0.00008 0.50010 0.25000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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