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ErSc5Te6

Alexandria ALEX

Alex-ID: agm003676932 · Space group: C2/m (#12)

Basic Information

Formula
ErSc5Te6
Alex-ID
agm003676932
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.76
ų
Cell a
7.2633
Å
Cell b
7.2557
Å
Cell c
7.2650
Å
α angle
60.04
°
β angle
80.42
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc5Te6
Er
1.00 · 8.3%
Sc
5.00 · 41.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-1.1184
eV/atom
Corrected total energy
-68.4908
eV
Raw total energy
-68.4908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
7.4832
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Er5Te6 ScTe Sc3Te2

Computed at

2022-04-10 02:37:55.357260

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: agm003676932).

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 agm003676932
data_agm003676932
_cell_length_a     7.26332
_cell_length_b     7.25567
_cell_length_c     7.26501
_cell_angle_alpha  60.04251
_cell_angle_beta   80.42238
_cell_angle_gamma  70.53716
_cell_volume       312.76015
_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
  Sc1 Sc 0.50000 0.15533 0.68934 1.00000
  Sc2 Sc 0.00000 0.33239 0.33521 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.66761 0.66479 1.00000
  Sc5 Sc 0.50000 0.84467 0.31066 1.00000
  Te1 Te 0.74252 0.08550 0.34272 1.00000
  Te2 Te 0.25748 0.57178 0.34272 1.00000
  Te3 Te 0.24677 0.26105 1.00000 1.00000
  Te4 Te 0.75323 0.73895 0.00000 1.00000
  Te5 Te 0.74252 0.42822 0.65728 1.00000
  Te6 Te 0.25748 0.91450 0.65728 1.00000
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