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Ac6ErPb10

Alexandria ALEX

Alex-ID: agm006097488 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
Ac6ErPb10
Alex-ID
agm006097488
Elements
3
Sites
17
Space group
P-31m (#162)
Crystal system
trigonal
Volume
593.74
ų
Cell a
6.8471
Å
Cell b
10.0065
Å
Cell c
10.0065
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6ErPb10
Ac
6.00 · 35.3%
Er
1.00 · 5.9%
Pb
10.00 · 58.8%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
-0.3959
eV/atom
Corrected total energy
-73.0274
eV
Raw total energy
-73.0274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C10_23_spg162

Decomposition

Ac3Pb4 Ac2Er3Pb4 AcPb3

Computed at

2023-08-07 12:53:12.899469

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: agm006097488).

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 agm006097488
data_agm006097488
_cell_length_a     6.84709
_cell_length_b     10.00646
_cell_length_c     10.00646
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       593.74148
_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
  Ac1 Ac 0.73867 0.39078 0.39078 1.00000
  Ac2 Ac 0.73867 0.00000 0.60922 1.00000
  Ac3 Ac 0.73867 0.60922 0.00000 1.00000
  Ac4 Ac 0.26133 0.60922 0.60922 1.00000
  Ac5 Ac 0.26133 1.00000 0.39078 1.00000
  Ac6 Ac 0.26133 0.39078 1.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.80705 0.76183 0.76183 1.00000
  Pb2 Pb 0.80705 1.00000 0.23817 1.00000
  Pb3 Pb 0.80705 0.23817 1.00000 1.00000
  Pb4 Pb 0.19295 0.23817 0.23817 1.00000
  Pb5 Pb 0.19295 0.00000 0.76183 1.00000
  Pb6 Pb 0.19295 0.76183 0.00000 1.00000
  Pb7 Pb 0.50000 0.33333 0.66667 1.00000
  Pb8 Pb 0.50000 0.66667 0.33333 1.00000
  Pb9 Pb 0.00000 0.66667 0.33333 1.00000
  Pb10 Pb 0.00000 0.33333 0.66667 1.00000
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