Navigation

HEAS Data Platform · Materials Science Database

Er(MgPb2)3

Alexandria ALEX

Alex-ID: agm003580784 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Er(MgPb2)3
Alex-ID
agm003580784
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
579.02
ų
Cell a
4.8623
Å
Cell b
9.6134
Å
Cell c
12.4676
Å
α angle
90.00
°
β angle
96.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(MgPb2)3
Er
2.00 · 10.0%
Mg
6.00 · 30.0%
Pb
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-0.0568
eV/atom
Corrected total energy
-64.3301
eV
Raw total energy
-64.3301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_671_spg14

Decomposition

Er2MgPb5 MgPb Pb

Computed at

2022-03-29 21:15:35.406753

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: agm003580784).

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 agm003580784
data_agm003580784
_cell_length_a     4.86226
_cell_length_b     9.61337
_cell_length_c     12.46756
_cell_angle_alpha  90.00000
_cell_angle_beta   96.50042
_cell_angle_gamma  90.00000
_cell_volume       579.02126
_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 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.45883 0.82738 0.83861 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.54117 0.17262 0.16139 1.00000
  Mg4 Mg 0.95883 0.67262 0.33861 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
  Mg6 Mg 0.04117 0.32738 0.66139 1.00000
  Pb1 Pb 0.45144 0.18557 0.88043 1.00000
  Pb2 Pb 0.51020 0.17293 0.56080 1.00000
  Pb3 Pb 0.42914 0.50766 0.24221 1.00000
  Pb4 Pb 0.57086 0.49234 0.75779 1.00000
  Pb5 Pb 0.48980 0.82707 0.43920 1.00000
  Pb6 Pb 0.54856 0.81443 0.11957 1.00000
  Pb7 Pb 0.95144 0.31443 0.38043 1.00000
  Pb8 Pb 0.01020 0.32707 0.06080 1.00000
  Pb9 Pb 0.92914 0.99234 0.74221 1.00000
  Pb10 Pb 0.07086 0.00766 0.25779 1.00000
  Pb11 Pb 0.98980 0.67293 0.93920 1.00000
  Pb12 Pb 0.04856 0.68557 0.61957 1.00000
Get direct link