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Er5Mg2Pb5

Alexandria ALEX

Alex-ID: agm003374645 · Space group: C2/m (#12)

Basic Information

Formula
Er5Mg2Pb5
Alex-ID
agm003374645
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.06
ų
Cell a
4.7103
Å
Cell b
7.2212
Å
Cell c
11.9811
Å
α angle
116.37
°
β angle
90.00
°
γ angle
109.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Mg2Pb5
Er
5.00 · 41.7%
Mg
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
-0.2675
eV/atom
Corrected total energy
-47.7550
eV
Raw total energy
-47.7550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

ErMgPb ErPb

Computed at

2022-02-08 20:14:34.589067

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: agm003374645).

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 agm003374645
data_agm003374645
_cell_length_a     4.71033
_cell_length_b     7.22117
_cell_length_c     11.98108
_cell_angle_alpha  116.37131
_cell_angle_beta   90.00000
_cell_angle_gamma  109.03512
_cell_volume       340.06428
_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 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.65158 0.30316 0.99595 1.00000
  Er3 Er 0.64340 0.28679 0.28877 1.00000
  Er4 Er 0.35660 0.71321 0.71123 1.00000
  Er5 Er 0.34842 0.69684 0.00405 1.00000
  Mg1 Mg 0.08528 0.17055 0.76842 1.00000
  Mg2 Mg 0.91472 0.82945 0.23158 1.00000
  Pb1 Pb 0.13034 0.26067 0.46076 1.00000
  Pb2 Pb 0.73048 0.46096 0.78349 1.00000
  Pb3 Pb 0.26952 0.53904 0.21651 1.00000
  Pb4 Pb 0.86966 0.73933 0.53924 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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