Navigation

HEAS Data Platform · Materials Science Database

YEr3(InTe2)4

Alexandria ALEX

Alex-ID: agm004719087 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
YEr3(InTe2)4
Alex-ID
agm004719087
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
542.32
ų
Cell a
8.7864
Å
Cell b
9.5677
Å
Cell c
8.7859
Å
α angle
117.33
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr3(InTe2)4
Y
1.00 · 6.3%
Er
3.00 · 18.8%
In
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.9542
eV/atom
Corrected total energy
-71.6316
eV
Raw total energy
-71.6316
eV

Electronic Structure

Indirect band gap
0.0091
eV
Direct band gap
0.0814
eV
DOS at Fermi level
0.6914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

YInTe2 Er2Te3 In InTe

Computed at

2023-02-12 08:11:50.685969

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: agm004719087).

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 agm004719087
data_agm004719087
_cell_length_a     8.78644
_cell_length_b     9.56771
_cell_length_c     8.78586
_cell_angle_alpha  117.33265
_cell_angle_beta   120.00217
_cell_angle_gamma  90.00000
_cell_volume       542.32229
_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
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  In4 In 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.24031 0.71774 0.97745 1.00000
  Te2 Te 0.24031 0.71773 0.48062 1.00000
  Te3 Te 0.26119 0.28358 0.52237 1.00000
  Te4 Te 0.73714 0.71774 0.97745 1.00000
  Te5 Te 0.26286 0.28226 0.02255 1.00000
  Te6 Te 0.73881 0.71642 0.47763 1.00000
  Te7 Te 0.75969 0.28227 0.51938 1.00000
  Te8 Te 0.75969 0.28226 0.02255 1.00000
Get direct link