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Er4TePb3

Alexandria ALEX

Alex-ID: agm006042011 · Space group: C2/m (#12)

Basic Information

Formula
Er4TePb3
Alex-ID
agm006042011
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.27
ų
Cell a
4.0612
Å
Cell b
7.8317
Å
Cell c
7.8316
Å
α angle
74.46
°
β angle
95.46
°
γ angle
95.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4TePb3
Pb
3.00 · 37.5%
Te
1.00 · 12.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.6063
eV/atom
Corrected total energy
-37.3689
eV
Raw total energy
-37.3689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
3.5409
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_1408_spg12

Decomposition

Er2TePb ErPb

Computed at

2023-10-20 04:06:41

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: agm006042011).

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 agm006042011
data_agm006042011
_cell_length_a     4.06117
_cell_length_b     7.83167
_cell_length_c     7.83161
_cell_angle_alpha  74.46330
_cell_angle_beta   95.46146
_cell_angle_gamma  95.46347
_cell_volume       238.26671
_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
  Pb1 Pb 0.49995 0.00012 0.49998 1.00000
  Pb2 Pb 0.99996 0.00012 0.99996 1.00000
  Pb3 Pb 0.99997 0.50011 0.49998 1.00000
  Te1 Te 0.49994 0.50011 0.99997 1.00000
  Er1 Er 0.99995 0.74673 0.75337 1.00000
  Er2 Er 0.51236 0.75057 0.25038 1.00000
  Er3 Er 0.99994 0.25348 0.24659 1.00000
  Er4 Er 0.48757 0.24969 0.74954 1.00000
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