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ErTm3(InTe2)4

Alexandria ALEX

Alex-ID: agm044740409 · Space group: R-3m (#166)

Basic Information

Formula
ErTm3(InTe2)4
Alex-ID
agm044740409
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
538.56
ų
Cell a
8.7526
Å
Cell b
8.7526
Å
Cell c
9.5618
Å
α angle
62.75
°
β angle
117.25
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3(InTe2)4
Er
1.00 · 6.3%
Tm
3.00 · 18.8%
In
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.9380
eV/atom
Corrected total energy
-69.1967
eV
Raw total energy
-69.1967
eV

Electronic Structure

Indirect band gap
0.0453
eV
Direct band gap
0.1077
eV
DOS at Fermi level
1.6098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Er2Te3 Tm2Te3 In InTe

Computed at

2025-01-14 23:56:48

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: agm044740409).

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 agm044740409
data_agm044740409
_cell_length_a     8.75260
_cell_length_b     8.75260
_cell_length_c     9.56177
_cell_angle_alpha  62.75431
_cell_angle_beta   117.24569
_cell_angle_gamma  119.98236
_cell_volume       538.56380
_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 0.50000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.73915 0.76220 0.71595 1.00000
  Te2 Te 0.23780 0.26085 0.71595 1.00000
  Te3 Te 0.76149 0.23851 0.28462 1.00000
  Te4 Te 0.73915 0.26085 0.71595 1.00000
  Te5 Te 0.26085 0.73915 0.28405 1.00000
  Te6 Te 0.23851 0.76149 0.71538 1.00000
  Te7 Te 0.76220 0.73915 0.28405 1.00000
  Te8 Te 0.26085 0.23780 0.28405 1.00000
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