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Er2PbSe

Alexandria ALEX

Alex-ID: agm005672525 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Er2PbSe
Alex-ID
agm005672525
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
217.11
ų
Cell a
6.0232
Å
Cell b
6.0232
Å
Cell c
7.3452
Å
α angle
114.21
°
β angle
114.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2PbSe
Er
4.00 · 50.0%
Pb
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-1.0845
eV/atom
Corrected total energy
-41.3251
eV
Raw total energy
-41.3251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

Er5Pb3Se Er5Se6 Pb

Computed at

2023-07-13 11:41:42.096876

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: agm005672525).

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 agm005672525
data_agm005672525
_cell_length_a     6.02317
_cell_length_b     6.02317
_cell_length_c     7.34521
_cell_angle_alpha  114.20525
_cell_angle_beta   114.20525
_cell_angle_gamma  90.00000
_cell_volume       217.10507
_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 0.75580 0.75580 0.51159 1.00000
  Er2 Er 0.50580 0.00580 0.01159 1.00000
  Er3 Er 0.24420 0.24420 0.48841 1.00000
  Er4 Er 0.99420 0.49420 0.98841 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
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