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Ac5InTe4

Alexandria ALEX

Alex-ID: agm006100883 · Space group: I4/m (#87)

Basic Information

Formula
Ac5InTe4
Alex-ID
agm006100883
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
383.54
ų
Cell a
6.7223
Å
Cell b
8.2656
Å
Cell c
8.2581
Å
α angle
80.52
°
β angle
66.10
°
γ angle
66.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5InTe4
Ac
5.00 · 50.0%
In
1.00 · 10.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.2947
eV/atom
Corrected total energy
-48.8255
eV
Raw total energy
-48.8255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
3.9607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Ac4InTe3 AcTe

Computed at

2023-10-11 04:46:50

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: agm006100883).

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 agm006100883
data_agm006100883
_cell_length_a     6.72229
_cell_length_b     8.26562
_cell_length_c     8.25808
_cell_angle_alpha  80.51650
_cell_angle_beta   66.10448
_cell_angle_gamma  66.09639
_cell_volume       383.53791
_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 0.90233 0.39260 0.80458 1.00000
  Ac2 Ac 0.29507 0.80467 0.60725 1.00000
  Ac3 Ac 0.70700 0.19532 0.39275 1.00000
  Ac4 Ac 0.09970 0.60742 0.19542 1.00000
  Ac5 Ac 0.50105 1.00000 0.00001 1.00000
  In1 In 0.00105 0.00001 0.99999 1.00000
  Te1 Te 0.40336 0.39995 0.79550 1.00000
  Te2 Te 0.80320 0.79540 0.60020 1.00000
  Te3 Te 0.19886 0.20460 0.39980 1.00000
  Te4 Te 0.59868 0.60003 0.20450 1.00000
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