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Ac2In2Te7

Alexandria ALEX

Alex-ID: agm003318751 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac2In2Te7
Alex-ID
agm003318751
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.25
ų
Cell a
6.3204
Å
Cell b
8.1818
Å
Cell c
8.1818
Å
α angle
83.32
°
β angle
92.91
°
γ angle
92.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2In2Te7
Ac
2.00 · 18.2%
In
2.00 · 18.2%
Te
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2459
eV/atom
Formation energy
-0.6626
eV/atom
Corrected total energy
-43.0366
eV
Raw total energy
-43.0366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
2.6327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_244_spg65

Decomposition

In2Te5 In7Te10 AcTe2

Computed at

2022-01-22 09:42:29.480887

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: agm003318751).

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 agm003318751
data_agm003318751
_cell_length_a     6.32042
_cell_length_b     8.18175
_cell_length_c     8.18175
_cell_angle_alpha  83.31966
_cell_angle_beta   92.90554
_cell_angle_gamma  92.90554
_cell_volume       419.25485
_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 1.00000 0.23577 0.76423 1.00000
  Ac2 Ac 0.00000 0.76423 0.23577 1.00000
  In1 In 0.51158 0.25004 0.25004 1.00000
  In2 In 0.48842 0.74996 0.74996 1.00000
  Te1 Te 0.75992 0.97356 0.51184 1.00000
  Te2 Te 0.24008 0.48816 0.02644 1.00000
  Te3 Te 0.24008 0.02644 0.48816 1.00000
  Te4 Te 0.75992 0.51184 0.97356 1.00000
  Te5 Te 0.50000 0.00000 0.00000 1.00000
  Te6 Te 0.25397 0.52882 0.52882 1.00000
  Te7 Te 0.74603 0.47118 0.47118 1.00000
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