Navigation

HEAS Data Platform · Materials Science Database

Er(ScTe2)2

Alexandria ALEX

Alex-ID: agm012597634 · Space group: Cmmm (#65)

Basic Information

Formula
Er(ScTe2)2
Alex-ID
agm012597634
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
205.34
ų
Cell a
7.1823
Å
Cell b
7.1823
Å
Cell c
4.1936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(ScTe2)2
Er
1.00 · 14.3%
Sc
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-1.2658
eV/atom
Corrected total energy
-38.6530
eV
Raw total energy
-38.6530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0300
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_395_spg139

Decomposition

Er3Te4 Sc3Te4

Computed at

2025-05-28 02:05:34

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: agm012597634).

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 agm012597634
data_agm012597634
_cell_length_a     7.18230
_cell_length_b     7.18230
_cell_length_c     4.19361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.34173
_cell_volume       205.33907
_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 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.76123 0.76123 0.50000 1.00000
  Te2 Te 0.23740 0.76260 0.00000 1.00000
  Te3 Te 0.23877 0.23877 0.50000 1.00000
  Te4 Te 0.76260 0.23740 0.00000 1.00000
Get direct link