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Er(Mg4Pb3)2

Alexandria ALEX

Alex-ID: agm003698693 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Er(Mg4Pb3)2
Alex-ID
agm003698693
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
421.74
ų
Cell a
8.4755
Å
Cell b
8.4755
Å
Cell c
8.3609
Å
α angle
59.55
°
β angle
59.55
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Mg4Pb3)2
Er
1.00 · 6.7%
Mg
8.00 · 53.3%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-0.0176
eV/atom
Corrected total energy
-39.8343
eV
Raw total energy
-39.8343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Mg2Pb MgPb ErMgPb

Computed at

2022-04-13 12:33:17.077669

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: agm003698693).

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 agm003698693
data_agm003698693
_cell_length_a     8.47545
_cell_length_b     8.47545
_cell_length_c     8.36087
_cell_angle_alpha  59.54562
_cell_angle_beta   59.54562
_cell_angle_gamma  60.00000
_cell_volume       421.74052
_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 0.00000 0.00000 1.00000
  Mg1 Mg 0.55506 0.21893 0.34424 1.00000
  Mg2 Mg 0.78107 0.11823 0.65576 1.00000
  Mg3 Mg 0.11823 0.44494 0.65576 1.00000
  Mg4 Mg 0.66533 0.66533 0.00400 1.00000
  Mg5 Mg 0.33467 0.33467 0.99600 1.00000
  Mg6 Mg 0.88177 0.55506 0.34424 1.00000
  Mg7 Mg 0.21893 0.88177 0.34424 1.00000
  Mg8 Mg 0.44494 0.78107 0.65576 1.00000
  Pb1 Pb 0.40931 0.06428 0.79562 1.00000
  Pb2 Pb 0.93572 0.26922 0.20438 1.00000
  Pb3 Pb 0.26922 0.59069 0.20438 1.00000
  Pb4 Pb 0.73078 0.40931 0.79562 1.00000
  Pb5 Pb 0.06428 0.73078 0.79562 1.00000
  Pb6 Pb 0.59069 0.93572 0.20438 1.00000
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