Navigation

HEAS Data Platform · Materials Science Database

Sm7Er12Pb

Alexandria ALEX

Alex-ID: agm005809225 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm7Er12Pb
Alex-ID
agm005809225
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
631.76
ų
Cell a
8.6998
Å
Cell b
8.6998
Å
Cell c
8.6998
Å
α angle
98.91
°
β angle
98.91
°
γ angle
98.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7Er12Pb
Sm
7.00 · 35.0%
Er
12.00 · 60.0%
Pb
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
0.0527
eV/atom
Corrected total energy
-90.4734
eV
Raw total energy
-90.4734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.4256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_24_spg148

Decomposition

SmEr2 Sm2Er7 Sm5Pb3

Computed at

2023-07-23 07:48:38.678191

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: agm005809225).

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 agm005809225
data_agm005809225
_cell_length_a     8.69984
_cell_length_b     8.69984
_cell_length_c     8.69984
_cell_angle_alpha  98.91457
_cell_angle_beta   98.91457
_cell_angle_gamma  98.91457
_cell_volume       631.75598
_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
  Sm1 Sm 0.58599 0.86058 0.86069 1.00000
  Sm2 Sm 0.13931 0.41401 0.13942 1.00000
  Sm3 Sm 0.13942 0.13931 0.41401 1.00000
  Sm4 Sm 0.50000 0.50000 0.50000 1.00000
  Sm5 Sm 0.86058 0.86069 0.58599 1.00000
  Sm6 Sm 0.86069 0.58599 0.86058 1.00000
  Sm7 Sm 0.41401 0.13942 0.13931 1.00000
  Er1 Er 0.25608 0.99987 0.74397 1.00000
  Er2 Er 0.25603 0.74392 0.00013 1.00000
  Er3 Er 0.16443 0.59900 0.59886 1.00000
  Er4 Er 0.40114 0.83557 0.40100 1.00000
  Er5 Er 0.00013 0.25603 0.74392 1.00000
  Er6 Er 0.40100 0.40114 0.83557 1.00000
  Er7 Er 0.59900 0.59886 0.16443 1.00000
  Er8 Er 0.99987 0.74397 0.25608 1.00000
  Er9 Er 0.59886 0.16443 0.59900 1.00000
  Er10 Er 0.83557 0.40100 0.40114 1.00000
  Er11 Er 0.74397 0.25608 0.99987 1.00000
  Er12 Er 0.74392 0.00013 0.25603 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link