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Er2SbTe

Alexandria ALEX

Alex-ID: agm013773262 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Er2SbTe
Alex-ID
agm013773262
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
230.76
ų
Cell a
7.5224
Å
Cell b
7.5224
Å
Cell c
7.5224
Å
α angle
131.95
°
β angle
131.95
°
γ angle
70.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2SbTe
Er
4.00 · 50.0%
Sb
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-1.2023
eV/atom
Corrected total energy
-42.3980
eV
Raw total energy
-42.3980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_985_spg1

Decomposition

Er2SbTe

Computed at

2025-03-09 06:12:04

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: agm013773262).

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 agm013773262
data_agm013773262
_cell_length_a     7.52240
_cell_length_b     7.52240
_cell_length_c     7.52240
_cell_angle_alpha  131.94968
_cell_angle_beta   131.94968
_cell_angle_gamma  70.30852
_cell_volume       230.75740
_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 0.25541 0.25541 0.00000 1.00000
  Er2 Er 0.00541 0.50541 0.50000 1.00000
  Er3 Er 0.74459 0.74459 0.00000 1.00000
  Er4 Er 0.49459 0.99459 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
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