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ErSc2Te3

Alexandria ALEX

Alex-ID: agm034790508 · Space group: Immm (#71)

Basic Information

Formula
ErSc2Te3
Alex-ID
agm034790508
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
159.67
ų
Cell a
7.3162
Å
Cell b
7.3162
Å
Cell c
5.9559
Å
α angle
66.09
°
β angle
113.91
°
γ angle
146.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc2Te3
Er
1.00 · 16.7%
Sc
2.00 · 33.3%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-1.1344
eV/atom
Corrected total energy
-33.4572
eV
Raw total energy
-33.4572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7891
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Er5Te6 ScTe Sc3Te2

Computed at

2025-04-14 07:15:53

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: agm034790508).

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 agm034790508
data_agm034790508
_cell_length_a     7.31622
_cell_length_b     7.31622
_cell_length_c     5.95585
_cell_angle_alpha  66.09089
_cell_angle_beta   113.90911
_cell_angle_gamma  146.43885
_cell_volume       159.67138
_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 0.65554 0.34446 0.65565 1.00000
  Sc2 Sc 0.34446 0.65554 0.34435 1.00000
  Te1 Te 0.67562 0.32438 0.17561 1.00000
  Te2 Te 0.32438 0.67562 0.82439 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
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