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AcY2(InTe2)3

Alexandria ALEX

Alex-ID: agm004629079 · Space group: C2/m (#12)

Basic Information

Formula
AcY2(InTe2)3
Alex-ID
agm004629079
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
434.17
ų
Cell a
7.8634
Å
Cell b
7.8634
Å
Cell c
8.5116
Å
α angle
98.88
°
β angle
98.88
°
γ angle
119.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcY2(InTe2)3
Ac
1.00 · 8.3%
Y
2.00 · 16.7%
In
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.9931
eV/atom
Corrected total energy
-56.1103
eV
Raw total energy
-56.1103
eV

Electronic Structure

Indirect band gap
0.3246
eV
Direct band gap
0.9284
eV
DOS at Fermi level
-0.0429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ac5InTe8 YInTe2 In InTe

Computed at

2022-06-30 14:44:21.337093

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: agm004629079).

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 agm004629079
data_agm004629079
_cell_length_a     7.86344
_cell_length_b     7.86344
_cell_length_c     8.51158
_cell_angle_alpha  98.87555
_cell_angle_beta   98.87555
_cell_angle_gamma  119.87732
_cell_volume       434.16757
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33275 0.66725 0.00000 1.00000
  Y2 Y 0.66725 0.33275 0.00000 1.00000
  In1 In 0.16184 0.83816 0.50000 1.00000
  In2 In 0.83816 0.16184 0.50000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.92450 0.57236 0.77443 1.00000
  Te2 Te 0.72074 0.72074 0.21990 1.00000
  Te3 Te 0.07550 0.42764 0.22557 1.00000
  Te4 Te 0.57236 0.92450 0.77443 1.00000
  Te5 Te 0.27926 0.27926 0.78010 1.00000
  Te6 Te 0.42764 0.07550 0.22557 1.00000
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