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Er3(TeSe)2

Alexandria ALEX

Alex-ID: agm010092011 · Space group: C2/m (#12)

Basic Information

Formula
Er3(TeSe)2
Alex-ID
agm010092011
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.65
ų
Cell a
7.4158
Å
Cell b
7.4158
Å
Cell c
7.1464
Å
α angle
76.14
°
β angle
76.14
°
γ angle
33.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(TeSe)2
Er
3.00 · 42.9%
Te
2.00 · 28.6%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.6106
eV/atom
Corrected total energy
-38.2271
eV
Raw total energy
-38.2271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6554
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_1647_spg12

Decomposition

Er5Se6 Er2Te3

Computed at

2024-05-05 13:17:07.411193

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: agm010092011).

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 agm010092011
data_agm010092011
_cell_length_a     7.41579
_cell_length_b     7.41579
_cell_length_c     7.14638
_cell_angle_alpha  76.13817
_cell_angle_beta   76.13817
_cell_angle_gamma  33.07056
_cell_volume       207.64783
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.25287 0.25287 0.25955 1.00000
  Er3 Er 0.74713 0.74713 0.74045 1.00000
  Te1 Te 0.38530 0.38530 0.84136 1.00000
  Te2 Te 0.61470 0.61470 0.15864 1.00000
  Se1 Se 0.13604 0.13604 0.63991 1.00000
  Se2 Se 0.86396 0.86396 0.36009 1.00000
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