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Ac(ErPb)2

Alexandria ALEX

Alex-ID: agm003389609 · Space group: R-3m (#166)

Basic Information

Formula
Ac(ErPb)2
Alex-ID
agm003389609
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.37
ų
Cell a
5.3493
Å
Cell b
5.3493
Å
Cell c
7.1717
Å
α angle
68.09
°
β angle
68.09
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(ErPb)2
Ac
1.00 · 20.0%
Er
2.00 · 40.0%
Pb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1863
eV/atom
Formation energy
-0.3513
eV/atom
Corrected total energy
-22.4075
eV
Raw total energy
-22.4075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7272
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_1246_spg166

Decomposition

Ac2Er3Pb4 Ac4Pb3 Er5Pb3

Computed at

2022-02-19 16:55:18.007760

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: agm003389609).

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 agm003389609
data_agm003389609
_cell_length_a     5.34930
_cell_length_b     5.34930
_cell_length_c     7.17166
_cell_angle_alpha  68.08878
_cell_angle_beta   68.08878
_cell_angle_gamma  59.99143
_cell_volume       160.36533
_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 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.20415 0.70415 0.38756 1.00000
  Er2 Er 0.79585 0.29585 0.61244 1.00000
  Pb1 Pb 0.58440 0.08440 0.24718 1.00000
  Pb2 Pb 0.41560 0.91560 0.75282 1.00000
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