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Er3Sb2Te

Alexandria ALEX

Alex-ID: agm005651042 · Space group: Cmcm (#63)

Basic Information

Formula
Er3Sb2Te
Alex-ID
agm005651042
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
328.48
ų
Cell a
4.2351
Å
Cell b
8.0280
Å
Cell c
10.0162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Sb2Te
Er
6.00 · 50.0%
Sb
4.00 · 33.3%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4276
eV/atom
Formation energy
-0.7612
eV/atom
Corrected total energy
-59.2840
eV
Raw total energy
-59.2840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
8.5961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Er3Sb2Te

Computed at

2023-08-24 17:12:31.346397

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: agm005651042).

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 agm005651042
data_agm005651042
_cell_length_a     4.23510
_cell_length_b     8.02797
_cell_length_c     10.01621
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00013
_cell_angle_gamma  105.29295
_cell_volume       328.48481
_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 0.65767 0.31534 0.04003 1.00000
  Er2 Er 0.13566 0.27133 0.75000 1.00000
  Er3 Er 0.65766 0.31534 0.45997 1.00000
  Er4 Er 0.86434 0.72867 0.25000 1.00000
  Er5 Er 0.34233 0.68466 0.95997 1.00000
  Er6 Er 0.34234 0.68466 0.54003 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  Sb3 Sb 0.50337 0.00674 0.25000 1.00000
  Sb4 Sb 0.49663 0.99326 0.75000 1.00000
  Te1 Te 0.22498 0.44992 0.25000 1.00000
  Te2 Te 0.77502 0.55008 0.75000 1.00000
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