Navigation

HEAS Data Platform · Materials Science Database

Er7Pb3C2

Alexandria ALEX

Alex-ID: agm003350806 · Space group: Cmmm (#65)

Basic Information

Formula
Er7Pb3C2
Alex-ID
agm003350806
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
289.26
ų
Cell a
4.7856
Å
Cell b
4.8827
Å
Cell c
12.6177
Å
α angle
101.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er7Pb3C2
Er
7.00 · 58.3%
Pb
3.00 · 25.0%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.5282
eV/atom
Corrected total energy
-67.8515
eV
Raw total energy
-67.8515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_4_spg65

Decomposition

Er7Pb3C2

Computed at

2022-02-02 20:39:15.969505

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: agm003350806).

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 agm003350806
data_agm003350806
_cell_length_a     4.78563
_cell_length_b     4.88267
_cell_length_c     12.61771
_cell_angle_alpha  101.15622
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.26203
_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 0.00000 0.40035 0.80069 1.00000
  Er2 Er 0.00000 0.80280 0.60560 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.59965 0.19931 1.00000
  Er5 Er 0.50000 0.09713 0.19426 1.00000
  Er6 Er 0.50000 0.90287 0.80574 1.00000
  Er7 Er 0.00000 0.19720 0.39440 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.69036 0.38072 1.00000
  Pb3 Pb 0.50000 0.30964 0.61928 1.00000
  C1 C 0.00000 0.90067 0.80135 1.00000
  C2 C 0.00000 0.09933 0.19865 1.00000
Get direct link