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Er4Te4Se

Alexandria ALEX

Alex-ID: agm014090981 · Space group: C2/m (#12)

Basic Information

Formula
Er4Te4Se
Alex-ID
agm014090981
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.88
ų
Cell a
7.3279
Å
Cell b
7.3279
Å
Cell c
10.4059
Å
α angle
61.38
°
β angle
118.62
°
γ angle
146.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Te4Se
Er
4.00 · 44.4%
Te
4.00 · 44.4%
Se
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-1.4411
eV/atom
Corrected total energy
-47.2790
eV
Raw total energy
-47.2790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
3.8921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_31_spg12

Decomposition

Er5Se6 Er2TeSe Er3Te4

Computed at

2025-02-03 04:16:59

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: agm014090981).

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 agm014090981
data_agm014090981
_cell_length_a     7.32790
_cell_length_b     7.32790
_cell_length_c     10.40587
_cell_angle_alpha  61.37656
_cell_angle_beta   118.62344
_cell_angle_gamma  146.37721
_cell_volume       267.87587
_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 0.30605 0.69395 0.20476 1.00000
  Er2 Er 0.69395 0.30605 0.79524 1.00000
  Er3 Er 0.90565 0.09435 0.59022 1.00000
  Er4 Er 0.09435 0.90565 0.40978 1.00000
  Te1 Te 0.69047 0.30953 0.29193 1.00000
  Te2 Te 0.90347 0.09653 0.09712 1.00000
  Te3 Te 0.30953 0.69047 0.70807 1.00000
  Te4 Te 0.09653 0.90347 0.90288 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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